Iodine monochloride [ICl or ClI] by Asch

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1 substances in Reaxys

2018-07-17 15h:18m:41s (UTC)

Search as: As drawn ) AND (IDE.XRN=3902972))

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Reaxys ID 3902972 View in Reaxys

1/1 CAS Registry Number: 7790-99-0 Chemical Name: Iodine monochloride Linear Structure Formula: ICl Molecular Formula: ClI Molecular Weight: 162.358 InChI Key: QZRGKCOWNLSUDK-UHFFFAOYSA-N Note:

Substance Label (2) Label References ICl

Patent; UNIVERSITY OF PITTSBURGH; WO2006/14381; (2006); (A2) English, View in Reaxys; Patent; UNIVERSITY OF PITTSBURGH; WO2006/14382; (2006); (A1) English, View in Reaxys; Brown, Douglas G.; Schauer, Phil A.; Borau-Garcia, Javier; Fancy, Brandon R.; Berlinguette, Curtis P.; Journal of the American Chemical Society; vol. 135; nb. 5; (2013); p. 1692 - 1695, View in Reaxys; Cho, Seung Hwan; Hartwig, John F.; Chemical Science; vol. 5; nb. 2; (2014); p. 694 - 698, View in Reaxys; Wu, Tien-Lin; Kuo, Chi-Hsien; Lin, Bo-Chao; Tao, Yu-Tai; Hsu, Chao-Ping; Liu, Rai-Shung; Journal of Materials Chemistry C; vol. 3; nb. 29; (2015); p. 7583 - 7588, View in Reaxys; Patent; Gilead Sciences, Inc.; Clarke, Michael O'Neil Hanrahan; Mackman, Richard L.; Siegel, Dustin; (53 pag.); US2016/24107; (2016); (A1) English, View in Reaxys

IIb

Suponitsky, Kyrill Yu.; Burakov; Kanibolotsky, Alexander L.; Mikhailov, Vasilii A.; Journal of Physical Chemistry A; vol. 120; nb. 24; (2016); p. 4179 - 4190, View in Reaxys

Patent-Specific Data (2) Location in Patent References Page/Page column

Patent; Hoffmann-La Roche Inc.; Ceccarelli, Simona M.; Conte, Aurelia; Kuehne, Holger; Kuhn, Bernd; Neidhart, Werner; Obst Sander, Ulrike; Rudolph, Markus; US2013/116234; (2013); (A1) English, View in Reaxys; Patent; TAISHO PHARMACEUTICAL CO., LTD; Nakamura, Toshio; Sakagami, Kazunari; Konishi, Kazuhide; Yamamoto, Kanako; Masuda, Seiji; Matsuda, Yohei; Okada, Kumiko; Shibata, Tsuyoshi; Ohta, Hiroshi; Yasuhara, Akito; Kawamoto, Hiroshi; US2013/123500; (2013); (A1) English, View in Reaxys; Patent; TAISHO PHARMACEUTICAL CO., LTD.; Nakamura, Toshio; Sakagami, Kazunari; Konishi, Kazuhide; Yamamoto, Kanako; Masuda, Seiji; Matsuda, Yohei; Okada, Kumiko; Shibata, Tsuyoshi; Ohta, Hiroshi; Yasuhara, Akito; Kawamoto, Hiroshi; Amada, Hideaki; Urabe, Hiroki; Nishikawa, Rie; Kashiwa ASHIWA, Shuhei; US2013/137865; (2013); (A1) English, View in Reaxys; Patent; Griffioen, Gerard; Van Dooren, Tom; Rojas De La Parra, Verónica; Allasia, Sara; Marchand, Arnaud; Kilonda, Amuri; Chaltin, Patrick; US2013/274260; (2013); (A1) English, View in Reaxys; Patent; Griffioen, Gerard; Van Dooren, Tom; Rojas De La Parra, Verónica; Marchand, Arnaud; Alassia, Sara; Kilonda, Amuri; Chaltin, Patrick; US2013/289033; (2013); (A1) English, View in Reaxys; Patent; Washington University; Tu, Zhude; Mach, Robert; Yu, Lihai; Kotzbauer, Paul; US2013/315825; (2013); (A1) English, View in Reaxys; Patent; CANCER RESEARCH TECHNOLOGY LIMITED; Bavetsias, Vassilios; Atrash, Butrus; Naud, Sébastien Gaston André; Sheldrake, Peter William; Blagg, Julian; US2013/345181; (2013); (A1) English, View in Reaxys; Patent; NIPPON CHEMICAL INDUSTRIAL CO., LTD.; Zhang, Zhenfeng; Imamoto, Tsuneo; Tamura, Ken; US2014/213800; (2014); (A1) English, View in Reaxys; Patent; Dow AgroSciences LLC; Eckelbarger, Joseph D.; Epp, Jeffrey B.; Fischer, Lindsey G.; Lowe, Christian T.; Petkus, Jeff; Roth, Joshua; Satchivi, Norbert M.; Schmitzer, Paul R.; Siddall, Thomas L.; US2014/274701; (2014); (A1) English, View in Reaxys; Patent; DOW AGROSCIENCES LLC; ECKELBARGER, Joseph D.; Epp, Jeffrey B.; Fischer, Lindsey G.; Giampietro, Natalie C.; Irvine, Nicholas M.; Kister, Jeremy; Lo, William C.; Lowe, Christian T.; Petkus, Jeffrey; Roth, Joshua; Satchivi, Norbert M.; Schmitzer, Paul R.; Siddall, Thomas L.; Yerkes, Carla N.; US2014/274696; (2014); (A1) English, View in Reaxys; Patent; Dow AgroSciences LLC; ECKELBARGER, Joseph D.; EPP, Jeffrey B.; FISCHER, Lindsey G.; GIAMPIETRO, Natalie C.; KISTER, Jeremy; PETKUS, Jeffrey; ROTH, Joshua; SATCHIVI, Norbert M.; SCHMITZER, Paul R.; SIDDALL, Thomas L.; YERKES, Carla N.; US2014/274703; (2014); (A1) English, View in Reaxys; Patent; Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V.; Ullrich, Axel (Prof. Dr.); Falcenberg, Mathias (Dr.); EP2818472; (2014); (A1) English, View in Reaxys; Patent; Ford, Anthony P.; McCarthy, Bruce G.; US2015/57299; (2015); (A1) English, View in Reaxys; Patent; Martinez-Grau, Maria Angeles; US2015/133474; (2015); (A1) English, View in Reaxys; Patent; Taisho Pharmaceutical Co., Ltd.; TAKAYAMA, Tetsuo; SHIBATA, Tsuyoshi; SHIOZAWA, Fumiyasu; KAWABE, Kenichi; SHIMIZU, Yuki; HAMADA, Makoto; HIRATATE, Akira; TAKAHASHI, Masato; USHIYAMA, Fumihito; OI, Takahiro; SHIRASAKI, Yoshihisa; MATSUDA, Daisuke; KOIZUMI, Chie; KATO, Sota; EP2881384; (2015); (A1) English, View in Reaxys; Patent; NOVARTIS AG; CHEN, Shuhui; HE, Haiyang; LAGU, Bharat; QIN, Hua; WU, Chengde; XIAO, Yisong; US2015/183802; (2015); (A1) English, View in Reaxys Patent; Nair, Haridasan K.; Nalewajek, David; Poss, Andrew Joseph; Zhai, Yian; US2015/45590; (2015); (A1) English, View in Reaxys

Druglikeness (1) 1 of 1

LogP

1.562

H Bond Donors

H Bond Acceptors

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Rotatable Bonds

TPSA

Lipinski Number

Veber Number

Highest Clinical Phase (1) Highest Clinical Phase Marketed Catalyst Investigation (2) 1 of 2

Investigated characteristic(s)

Catalytic activity

Specification of catalysis

Chemoselective catalysis

Type of reaction (Catalyst Investigation)

Oxidation

Kim, Seung Woo; Um, Tae-Woong; Shin, Seunghoon; Journal of Organic Chemistry; vol. 83; nb. 8; (2018); p. 4703 - 4711, View in Reaxys 2 of 2

Investigated characteristic(s)

Catalytic activity; Mechanism of catalysis

Specification of catalysis

Regioselective catalysis

Li, Bin; Shen, Nana; Fan, Xuesen; Zhang, Xinying; Tetrahedron Letters; vol. 57; nb. 17; (2016); p. 1843 - 1846, View in Reaxys Purification (1) Purification (method)

References

purification described

Hawkins; Andrews; Downs; Drury; Journal of the American Chemical Society; vol. 106; nb. 11; (1984); p. 3076 3082 ; (from Gmelin), View in Reaxys

Melting Point (1) 1 of 1

Melting Point [°C]

Willis, Robert E.; Clark, William W.; Journal of Chemical Physics; vol. 72; nb. 9; (1980); p. 4946 - 4950, View in Reaxys; Biltz, W.; Z. phys. Ch.; vol. 100; (1922); p. 55 - 55, View in Reaxys; vol. Cl: MVol.; 71, page 199 - 201, View in Reaxys; Landolt; Boernstein; Physikalisch-Chemische Tabellen, editor: Roth, W. A., Scheel, K., V. Auflage. J. Springer, Berlin, S. 334 ; (from Gmelin), View in Reaxys Boiling Point (2) Boiling Point [°C]

References

97.4

Karsten, B. J.; Z. Anorg. Chem.; vol. 53; (1907); p. 390 - 390, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

101.3

Thorpe, T. E.; Journal of the Chemical Society; vol. 37; (1880); p. 371, View in Reaxys; Thorpe, T. E.; Proceedings of the Royal Society of London; vol. 24; (1876); p. 300 - 300, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

Density (4) 1 of 4

Density [g·cm-3]

3.1

Measurement Temperature 29 [°C] Comment (Density)

Liquid; ref. temp. 4 Deg C

Birk, E.; Z. Anorg. Chem.; vol. 172; (1928); p. 398 - 398, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys 2 of 4

Density [g·cm-3]

2.88196

Measurement Temperature 101.3 [°C] Comment (Density)

Liquid; ref. temp. 4 Deg C

Thorpe, T. E.; Journal of the Chemical Society; vol. 37; (1880); p. 176 - 176, View in Reaxys; Thorpe, T. E.; Proceedings of the Royal Society of London; vol. 24; (1876); p. 301 - 301, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

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3 of 4

Density [g·cm-3]

3.12988

Measurement Temperature 17.95 [°C] Comment (Density)

Liquid; ref. temp. 4 Deg C

Density [g·cm-3]

3.18223

Measurement Temperature 0 [°C] Comment (Density)

Liquid; ref. temp. 4 Deg C

Description (Adsorption (MCS))

Adsorption

Partner (Adsorption (MCS))

MgO

Stoimenov, Peter K.; Zaikovski, Vladimir; Klabunde, Kenneth J.; Journal of the American Chemical Society; vol. 125; nb. 42; (2003); p. 12907 - 12913 ; (from Gmelin), View in Reaxys 2 of 6

Partner (Adsorption (MCS))

sea-salt

Moessinger, Juliane C.; Cox, R. Anthony; Journal of Physical Chemistry A; vol. 105; nb. 21; (2001); p. 5165 - 5177 ; (from Gmelin), View in Reaxys 3 of 6

Description (Adsorption (MCS))

Adsorption

Partner (Adsorption (MCS))

ice

Allanic; Oppliger; Van Den Bergh; Rossi; Zeitschrift fur Physikalische Chemie; vol. 214; nb. 11; (2000); p. 1479 - 1500 ; (from Gmelin), View in Reaxys 4 of 6

Description (Adsorption (MCS))

Adsorption

Partner (Adsorption (MCS))

Si#dotAs(111)-7x7

Pettus, Kharissia A.; Ahmadi, Temer S.; Lanzendorf, Eric J.; Kummel, Andrew C.; Journal of Chemical Physics; vol. 110; nb. 9; (1999); p. 4641 - 4646 ; (from Gmelin), View in Reaxys 5 of 6

Description (Adsorption (MCS))

Adsorption

Partner (Adsorption (MCS))

BN hexagonale

Hooley, J. G.; Canadian Journal of Chemistry; vol. 40; (1962); p. 745 - 764, View in Reaxys; vol. B: B-Verb.1; 1.1.8.1, page 65 - 66 ; (from Gmelin), View in Reaxys 6 of 6

Description (Adsorption (MCS))

Adsorption

Partner (Adsorption (MCS))

Hooley, J. G.; Canadian Journal of Chemistry; vol. 40; (1962); p. 745 - 764, View in Reaxys; vol. B: B-Verb.1; 1.1.9.1.3.2, page 72 - 72 ; (from Gmelin), View in Reaxys Association (MCS) (1) 1 of 1

Description (Association (MCS))

self-association

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Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol. 54; (1932); p. 1885 - 1885, View in Reaxys; vol. I: MVol.2; 163, page 608 - 610 ; (from Gmelin), View in Reaxys Conformation (1) Object of Investiga- References tion Conformation

Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol. 54; (1932); p. 1885 - 1885, View in Reaxys; Grimm, H. G.; Sommerfeld, A.; Zeitschrift fuer Physik; vol. 36; (1926); p. 58 - 58, View in Reaxys; Pauling, L.; Yost, D. M.; Proceedings of the National Academy of Sciences of the United States of America; vol. 18; (1932); p. 415 - 415, View in Reaxys; vol. I: MVol.2; 163, page 608 - 610 ; (from Gmelin), View in Reaxys

Critical Density (1) Critical Density References [g·cm-3] 1.1 Crystal Phase (2) Description (Crystal Phase)

Goldhammer, D. A.; Verh. Dtsch. Phys. Ges.; vol. 16; (1914); p. 714 - 714, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys References

Structure of the sol- Grimm, H. G.; Sommerfeld, A.; Zeitschrift fuer Physik; vol. 36; (1926); p. 57 - 57, View in Reaxys; vol. I: MVol.2; 95, id page 454 - 456 ; (from Gmelin), View in Reaxys needles

Hannay, J. B.; Journal of the Chemical Society; vol. 26; (1873); p. 817 - 817, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

Crystal Property Description (38) Colour & Other Comment (Crystal Properties Property Description) dark brown

reddish brown

References

Kuvychko, Igor V.; Streletskii, Alexey V.; Shustova, Natalia B.; Seppelt, Konrad; Drewello, Thomas; Popov, Alexey A.; Strauss, Steven H.; Boltalina, Olga V.; Journal of the American Chemical Society; vol. 132; nb. 18; (2010); p. 6443 - 6462 ; (from Gmelin), View in Reaxys chlorosulphuric acid

red

Siddiqi, Z. A.; Ansari, N. A.; Aslam, M.; Lutfullah; Zaidi, S. A. A.; Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical; vol. 20; nb. 1; (1981); p. 30 - 32 ; (from Gmelin), View in Reaxys Willis, Robert E.; Clark, William W.; Journal of Chemical Physics; vol. 72; nb. 9; (1980); p. 4946 - 4950 ; (from Gmelin), View in Reaxys

green

liq.SO3

Tiar, C.; Mercier, R.; Camelot, M.; Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques; vol. 268; (1969); p. 1825 - 1828, View in Reaxys; vol. S: SVol.3; 3.1.7.5.3.3, page 293 - 294 ; (from Gmelin), View in Reaxys

dark red

POCl3

Gutmann, V.; Z. Anorg. Chem.; vol. 269; (1952); p. 279 - 291, View in Reaxys; vol. P: MVol.C; 207, page 475 - 478 ; (from Gmelin), View in Reaxys

yellowbrown

POCl3

Gutmann, V.; Z. Anorg. Chem.; vol. 269; (1952); p. 279 - 291, View in Reaxys; vol. P: MVol.C; 207, page 475 - 478 ; (from Gmelin), View in Reaxys

yellow

acetic acid

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158 ; (from Gmelin), View in Reaxys

brown

CCl4

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 124; (1929); p. 610 - 610, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 154 - 154, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 157 - 157, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

brown

CHCl3

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 152 - 152, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

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brown

CS2

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 158 - 158, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

brown

benzene

brown

cyclohexane

brown

ethyl bromide

brown

hexane

brown

monochlorbenzene

brown

toluene

brown

trichloroethylene

brown

xylene

yellow

C2H5OH

yellow

CH3OH

yellow

acetic acid anhydride

yellow

acetone

yellow

amyl acetate

yellow

diethylether

yellow

dry glacial acetic acid

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 154 - 154, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 157 - 157, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

yellow

ethanol

yellow

ethyl acetate

Copyright ÂŠ 2018 Elsevier Life Sciences IP Limited except certain content provided by third parties. Reaxys is a trademark of Elsevier Life Sciences IP Limited.

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yellow

formic acid

yellow

glacial acetic acid

yellow

pyridine

yellow

water with high Cl(-)-concn.;

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 155 - 155, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 156 - 156, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 162 - 162, View in Reaxys; vol. I: MVol.2; 171, page 625 - 626 ; (from Gmelin), View in Reaxys

redbrown

SbCl5

Moles, E.; Z. phys. Ch.; vol. 90; (1915); p. 78 - 78, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

dark violet

PCl3

Walden, P.; Zeitschrift fuer Physikalische Chemie, Stoechiometrie und Verwandtschaftslehre; vol. 43; (1903); p. 385 - 464, View in Reaxys; vol. P: MVol.C; 188, page 433 - 434, View in Reaxys; Walden, P.; Z. phys. Ch.; vol. 43; (1903); p. 425 - 425, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

redbrown

AsCl3

Walden, P.; Z. phys. Ch.; vol. 43; (1903); p. 419 - 419, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

redbrown

liquid SO2

Walden, P.; Z. phys. Ch.; vol. 43; (1903); p. 400 - 400, View in Reaxys; Walden, P.; Z. phys. Ch.; vol. 43; (1903); p. 418 - 418, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

redbrown

liquid SO2Cl2

Walden, P.; Z. phys. Ch.; vol. 43; (1903); p. 423 - 423, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

orange

Chattaway, F. D.; Wadmore, J. D.; Journal of the Chemical Society; vol. 81; (1902); p. 191 203, View in Reaxys; vol. C: MVol.D3; 6.2.6.6.7.3, page 259 - 260 ; (from Gmelin), View in Reaxys

yellow

Liebig, J. v.; Annalen der Physik (Weinheim, Germany); vol. 24; (1832); p. 361, View in Reaxys; Liebig, J. v.; Mag. Pharm.; vol. 34; (1831); p. 31 - 31, View in Reaxys; vol. I: MVol.2; 120, page 504 - 506 ; (from Gmelin), View in Reaxys

Decomposition (1) 1 of 1

Decomposition [°C]

Willis, Robert E.; Clark, William W.; Journal of Chemical Physics; vol. 72; nb. 9; (1980); p. 4946 - 4950 ; (from Gmelin), View in Reaxys Dissociation Energy (1) Comment (Dissoci- References ation Energy) information on dissociation energy

Tamagake, K.; Setser, D. W.; Kolts, J. H.; Journal of Chemical Physics; vol. 74; nb. 8; (1981); p. 4286 - 4305, View in Reaxys; Spanel, P.; Tichy, M.; Smith, D.; Journal of Chemical Physics; vol. 98; nb. 11; (1993); p. 8660 - 8666, View in Reaxys; Bratsch, Steven G.; Polyhedron; vol. 7; (1988); p. 1677 - 1686, View in Reaxys; Mulliken, R. S.; Rev. Mod. Phys.; vol. 4; (1932); p. 83 - 83, View in Reaxys; Patkowski, J.; Curtis, W. E.; Transactions of the Faraday Society; vol. 25; (1929); p. 725 - 725, View in Reaxys; Wilson, E. D.; Physical Review; vol. 32; (1928); p. 611 - 611, View in Reaxys; vol. I: MVol.2; 163, page 608 - 610 ; (from Gmelin), View in Reaxys

Electrical Data (2) 1 of 2

Description (Electrical Da- Electronic band structure ta) Diegelmann, M.; Hohla, K.; Rebentrost, F.; Kompa, K. L.; Journal of Chemical Physics; vol. 76; nb. 3; (1982); p. 1233 1247, View in Reaxys; King, George C.; Yencha, Andrew J.; Lopes, M. Cristina A.; Journal of Electron Spectroscopy and Related Phenomena; vol. 114-116; (2001); p. 33 - 40 ; (from Gmelin), View in Reaxys

2 of 2

Description (Electrical Da- Electrical conductivity ta)

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Electric Conductivity [S/cm]

0.00479

Temperature of Electric Conductivity [Â°C]

Comment (Electrical Data) electric conductivity diagram; Liquid Cleaver, Brian; Condlyffe, David H.; Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases; vol. 85; nb. 8; (1989); p. 2453 - 2464 ; (from Gmelin), View in Reaxys Electrical Moment (1) 1 of 1

Description (Electrical Moment)

Dipole moment

Moment (Electrical Moment) [D]

1.202 - 1.208

Method (Electrical Moment)

not given

Bazalgette, G.; White, R.; Loison, J. C.; Trenec, G.; Vigue, J.; Chemical Physics Letters; vol. 244; (1995); p. 195 - 198 ; (from Gmelin), View in Reaxys Electrical Polarizability (1) Description (Elec- Comment (Electritrical Polarizability) cal Polarizability) Polarizability

polarizability = 8.184E-024 ml

References Buechner; Bazalgette; Vigue; Journal of Physical Chemistry A; vol. 101; nb. 41; (1997); p. 7634 - 7638 ; (from Gmelin), View in Reaxys

Electrochemical Behaviour (1) Description (Elec- References trochemical Behaviour) acid / base behaviour

Drago, Russell S.; Pure and Applied Chemistry; vol. 52; (1980); p. 2261 - 2274 ; (from Gmelin), View in Reaxys

Electrochemical Characteristics (2) 1 of 2

Description (Electrochemical Characteristics)

cyclovoltammetry

Solvent (Electrochemical Characteristics)

further solvent(s)

Comment (Electrochemical Characteristics)

other electrode; potential diagram; neat LiAlCl4*(2.7-3.2)SO2

Lojou; Messina; Perichon; Descroix; Sarre; Journal of the Electrochemical Society; vol. 136; nb. 5; (1989); p. 1270 - 1273 ; (from Gmelin), View in Reaxys 2 of 2

Description (Electrochemical Characteristics)

cyclovoltammetry

Solvent (Electrochemical Characteristics)

thionyl chloride

Comment (Electrochemical Characteristics)

other electrode; potential diagram; 1 M LiAlCl4

Abraham; Alamgir; Journal of the Electrochemical Society; vol. l34; nb. 9; (1987); p. 2112 - 2118 ; (from Gmelin), View in Reaxys Electrochemistry Data (3) Electrochemical Cell Potential [V] Cell + Pt / ICl (0.35M) / KCl (n.) / KCl (n.), Hg2Cl2 / Hg -

Description (Electrochemistry Data)

Comment (Electrochemistry Data)

0.832

References Finkelstein, W.; Z. phys. Ch.; vol. 124; (1926); p. 288 - 288, View in Reaxys; vol. I: MVol.1; 43, page 161 164 ; (from Gmelin), View in Reaxys

Decomposition potential

Copyright ÂŠ 2018 Elsevier Life Sciences IP Limited except certain content provided by third parties. Reaxys is a trademark of Elsevier Life Sciences IP Limited.

potential value = 0.27 V

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Finkelstein, W.; Z. phys. Ch.; vol. 124; (1926); p. 288 - 288, View in Reaxys; Finkelstein, W.; Z. phys. Ch.; vol. 124; (1926); p. 392 - 392, View in Reaxys; vol. I: MVol.2; 171, page 625 - 626 ; (from Gmelin), View in Reaxys

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+Zn/ICl/Pt-

Brown, J.; Philosophical Magazine (1798-1977); vol. 31; (1891); p. 460 - 460, View in Reaxys; vol. I: MVol.2; 166, page 614 - 616 ; (from Gmelin), View in Reaxys

Electron Binding (2) Description (Elec- References tron Binding) Electronic states

Lawley, Kenneth P.; Kerr, Elinor A.; Donovan, Robert J.; Hopkirk, Andrew; Shaw, David; Yencha, Andrew J.; Journal of Physical Chemistry; vol. 94; nb. 16; (1990); p. 6201 - 6208, View in Reaxys; Stephenson, Thomas A.; Hong, Yujian; Lester, Marsha I.; Journal of Chemical Physics; vol. 94; nb. 6; (1991); p. 4171 - 4181, View in Reaxys; Cutler, J. N.; Bancroft, G. M.; Tan, K. H.; Journal of Chemical Physics; vol. 97; nb. 11; (1992); p. 7932 - 7943, View in Reaxys; Durand, A.; Loison, J. C.; Vigue, J.; Journal of Chemical Physics; vol. 101; nb. 5; (1994); p. 3514 3519, View in Reaxys; Barney, William S.; Western, Colin M.; Janda, Kenneth C.; Journal of Chemical Physics; vol. 113; nb. 17; (2000); p. 7211 - 7223, View in Reaxys; Mulliken, R. S.; Rev. Mod. Phys.; vol. 4; (1932); p. 18 - 18, View in Reaxys; Mulliken, R. S.; Rev. Mod. Phys.; vol. 4; (1932); p. 83 - 83, View in Reaxys; vol. I: MVol.2; 163, page 608 - 610, View in Reaxys; Durand, A.; Loison, J. C.; Bazalgette, G.; Gangler, E.; Dalby, F: W.; Vigue, J.; Chemical Physics; vol. 181; (1994); p. 209 - 216 ; (from Gmelin), View in Reaxys

Potential diagram

Lawley, Kenneth P.; Kerr, Elinor A.; Donovan, Robert J.; Hopkirk, Andrew; Shaw, David; Yencha, Andrew J.; Journal of Physical Chemistry; vol. 94; nb. 16; (1990); p. 6201 - 6208, View in Reaxys; Kitamura, Mamoru; Kondow, Tamotsu; Kuchitsu, Kozo; Munakata, Toshiaki; Kasuya, Takahiro; Journal of Chemical Physics; vol. 82; nb. 11; (1985); p. 4986 - 4990, View in Reaxys; Durand; Loison; Vigue; Journal of Chemical Physics; vol. 106; nb. 2; (1996); p. 477 - 484, View in Reaxys; Brand, J. C. D.; Bussieres, D.; Hoy, A. R.; Journal of Molecular Spectroscopy; vol. 113; (1985); p. 388 - 398, View in Reaxys; Brand, J. C. D.; Hoy, A. R.; Journal of Molecular Spectroscopy; vol. 114; (1985); p. 197 - 209 ; (from Gmelin), View in Reaxys

Enthalpy of Formation (9) Enthalpy of Forma- Temperature (Ention [Jmol-1] thalpy of Formation) [°C]

Comment (Enthalpy of Formation)

References

33800

Liquid

Stoelevik, Reidar; Acta Chemica Scandinavica; vol. 43; nb. 9; (1989); p. 860 - 867 ; (from Gmelin), View in Reaxys

enthalpy equation; Gaseous

Morris, J. Mc; Yost, D. M.; Journal of the American Chemical Society; vol. 54; (1932); p. 2256 - 2256, View in Reaxys; vol. I: MVol.2; 162, page 606 - 608 ; (from Gmelin), View in Reaxys

248200

Solid

Grimm, H. G.; Sommerfeld, A.; Zeitschrift fuer Physik; vol. 36; (1926); p. 58 - 58, View in Reaxys; vol. I: MVol.2; 162, page 606 - 608 ; (from Gmelin), View in Reaxys

254500

Solid

Grimm, H. G.; Sommerfeld, A.; Zeitschrift fuer Physik; vol. 36; (1926); p. 58 - 58, View in Reaxys; vol. I: MVol.2; 162, page 606 - 608 ; (from Gmelin), View in Reaxys

24381

Liquid

Thomsen, J.; Ber.; vol. 15; (1882); p. 3021 - 3021, View in Reaxys; Thomsen, J.; Systematische Durchfuehrung thermochemischer Untersuchungen, aus dem Daenischen uebersetzt von Traube, I., Stuttgart 1906, S. 174, View in Reaxys; Thomsen, J.; Thermochemische Untersuchungen, Leipzig 1882, Bd. 2, S. 307, View in Reaxys; vol. I: MVol.2; 162, page 606 - 608 ; (from Gmelin), View in Reaxys

28000

Solid

Berthelot, M.; Ann. Chim. Phys.; vol. 21; (1880); p. 371 - 371, View in Reaxys; vol. Cl: MVol.; 66, page 186 - 189 ; (from Gmelin), View in Reaxys

24400

Liquid

vol. Cl: MVol.; 66, page 186 - 189, View in Reaxys; Thomsen, J.; Systematische Durchfuehrung thermochemischer Untersuchungen. Deutsche autorisierte Uebersetzung von Traube, J., Enke, Stuttgart 1906, S. 184 ; (from Gmelin), View in Reaxys

28500

Berthelot, M.; Thermochimie. Donnees et lois numeriques, Paris 1897, Bd. 2, S. 136, View in Reaxys; Berthelot, M.; Thermochimie. Donnees et lois numeriques, Paris 1897, Bd. 2, S. 704, View in Reaxys; vol. I: MVol.2; 162, page 606 - 608 ; (from Gmelin), View in Reaxys

56900

Further Information (28)

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Description (Further Information)

Comment (Further Information)

References

Behaviour as inhibitor

Malcolme-Lawes, David J.; Oldham, Graham; Ziadeh, Yacoub; Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases; vol. 77; (1981); p. 187 195 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

Patent; Coover, H. W.; Newton, H. S.; Eastman Kodak Co.; US2972607; (1961); C.A.; (1961); p. 12933 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

Singh, B.; Ahuja, N. S.; Journal of the Indian Chemical Society; vol. 35; (1958); p. 508 - 510 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

Rao, G.Jagga; Rao, K.Bhaskara; Rao, G.Gopala; Fresenius' Zeitschrift fuer Analytische Chemie; vol. 160; nb. 2; (1958); p. 115 - 117 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

Rao, K. B.; Rao, G. G.; Analytica Chimica Acta; vol. 13; (1955); p. 313 - 322 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

Sanke Gowda, H.; Bhaskara Rao, K.; Gopala Rao, G.; Analytica Chimica Acta; vol. 12; (1955); p. 504 - 514 ; (from Gmelin), View in Reaxys

Behaviour as inhibitor

Burns, W. G.; Dainton, F. S.; Transactions of the Faraday Society; vol. 48; (1952); p. 52 - 62 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

Coleman; McCrosky; Journal of the American Chemical Society; vol. 59; (1937); p. 1460 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

Willard, H. H.; Young, P.; Journal of the American Chemical Society; vol. 55; (1933); p. 3260 3269 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

Swift, E. H.; Gregory, C. H.; Journal of the American Chemical Society; vol. 52; (1930); p. 901 906 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

Patent; Wohl, A.; Ruff, O.; DE129862; (1901) ; (from Gmelin), View in Reaxys

Reaction with substance classes

title compound react with metals to metal chlorides

Kane, R.; Philosophical Magazine (1798-1977); vol. 10; (1837); p. 430 - 430 ; (from Gmelin), View in Reaxys

Reaction with substance classes

title compound react with metals to metal chlorides

Kane, R.; Journal fuer Praktische Chemie (Leipzig); vol. 11; (1837); p. 250 - 250 ; (from Gmelin), View in Reaxys

Reaction with substance classes

title compound react with metals to metal iodides

Kane, R.; Philosophical Magazine (1798-1977); vol. 10; (1837); p. 430 - 430 ; (from Gmelin), View in Reaxys

Reaction with substance classes

title compound react with metals to metal iodides

Kane, R.; Journal fuer Praktische Chemie (Leipzig); vol. 11; (1837); p. 250 - 250 ; (from Gmelin), View in Reaxys

Behaviour as inhibitor

vol. C: MVol.D3; 2.2.2.1.1, page 48 - 54 ; (from Gmelin), View in Reaxys

Reaction with substance classes

title compound react with metals to metal chlorides

vol. I: MVol.2; 166, page 614 - 616 ; (from Gmelin), View in Reaxys

Reaction with substance classes

title compound react with metals to metal iodides

vol. I: MVol.2; 166, page 614 - 616 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

vol. Sb: Org.Comp.1; 1.1.1.1.6.6, page 83 - 87 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

vol. S: MVol.B3; 131, page 1807 - 1808 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

vol. Mn: MVol.C2; 2.10.3.22.10.4, page 68 - 69 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

vol. Mn: MVol.C2; 2.10.3.22.10.8, page 70 - 73 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

vol. V: MVol.A2; 112, page 579 - 582 ; (from Gmelin), View in Reaxys

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Behaviour as catalyst

vol. V: MVol.A2; 114, page 583 - 585 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

vol. As: MVol.; 113, page 313 - 315 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

vol. As: MVol.; 114, page 315 - 317 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

vol. Se: MVol.A1; 78, page 252 - 254 ; (from Gmelin), View in Reaxys

Behaviour as catalyst

vol. Hg: MVol.B2; 29, page 456 - 458 ; (from Gmelin), View in Reaxys

Heat Capacity Cp (2) Heat Capacity Cp Temperature (Heat [Jmol-1K-1] Capacity Cp) [°C]

Comment (Heat Capacity Cp)

References

107.07

Liquid

Stortenbeker, W.; Z. phys. Ch.; vol. 10; (1892); p. 185 - 185, View in Reaxys; Stortenbeker, W.; Z. phys. Ch.; vol. 10; (1892); p. 187 187, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

Gaseous

Strecker, K.; Liebigs Annalen der Chemie; vol. 17; (1882); p. 102 - 102, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

Heat Capacity Cv (1) Heat Capacity Cv Temperature (Heat [Jmol-1K-1] Capacity Cv) [°C]

Comment (Heat Capacity Cv)

References

26.43

Gaseous

Strecker, K.; Liebigs Annalen der Chemie; vol. 17; (1882); p. 102 - 102, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

34.79

20 - 100

Interatomic Distances and Angles (2) Description Comment (Interatomic Distances and Angles)

References

Interatomic distances and angles

Chakraborty; Ghosha; European Physical Journal D; vol. 59; nb. 2; (2010); p. 183 - 192 ; (from Gmelin), View in Reaxys

Empirical calcn. (phys. properties)

Interatomic distances and angles

Brand, J. C. D.; Deshpande, . D.; Hoy, A. R.; Woods, E. J.; Canadian Journal of Chemistry; vol. 61; (1983); p. 846 - 849, View in Reaxys; Mulliken, R. S.; Rev. Mod. Phys.; vol. 4; (1932); p. 83 83, View in Reaxys; vol. I: MVol.2; 163, page 608 - 610 ; (from Gmelin), View in Reaxys

Ionization Potential (3) Ionization Potential Method (Ionization [eV] Potential)

10.2 - 10.8

Photoelectron Spectroscopy

Comment (Ionization Potential)

References

formation of ions described

Nadal, Maria E.; Kleiber, Paul D.; Lineberger; Journal of Chemical Physics; vol. 105; nb. 2; (1996); p. 504 - 514, View in Reaxys; Yencha, Andrew J.; Kaur, Devinder; Canadian Journal of Chemistry; vol. 89; nb. 3; (2011); p. 289 - 296 ; (from Gmelin), View in Reaxys

Vertical ionization; higher ionization potentials available

Salai Cheettu Ammal; Ananthavel; Venuvanalingam; Hegde; Journal of Physical Chemistry A; vol. 102; nb. 3; (1998); p. 532 - 536 ; (from Gmelin), View in Reaxys

higher ionization potentials available

Beckmann, Kai; Leisin, Oskar; Morgner, Harald; Molecular Physics; vol. 59; (1986); p. 829 - 844 ; (from Gmelin), View in Reaxys

Liquid/Liquid Systems (MCS) (1) 1 of 1

Partner (Liquid/Liquid Systems (MCS))

HCl; KCl soln.

Philbrick, F. A.; Journal of the Chemical Society; (1930); p. 2259 - 2259, View in Reaxys; vol. I: MVol.2; 172, page 626 - 628 ; (from Gmelin), View in Reaxys Magnetic Data (1) Description (Magnetic Data) Diamagnetic

References Kido, K.; Sci. Rep. Tohoku Imp. Univ., Ser. 1; vol. 21; (1932); p. 869 - 869, View in Reaxys; vol. I: MVol.2; 166, page 614 - 616 ; (from Gmelin), View in Reaxys

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Magnetic Susceptibility (1) Magnetic Suscepti- Temperature (Mag- References bility netic Susceptibility) [10-6cm3mol-1] [°C] -49.4

Kido, K.; Sci. Rep. Tohoku Imp. Univ., Ser. 1; vol. 21; (1932); p. 869 - 869, View in Reaxys; vol. I: MVol.2; 166, page 614 - 616 ; (from Gmelin), View in Reaxys

Mechanical Properties (1) Description (MeComment (MeReferences chanical Properties) chanical Properties) Molar volume

Liquid

Cleaver, Brian; Condlyffe, David H.; Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases; vol. 85; nb. 8; (1989); p. 2453 - 2464, View in Reaxys; Birk, E.; Z. Anorg. Chem.; vol. 172; (1928); p. 398 - 398, View in Reaxys; Birk, E.; Z. Anorg. Chem.; vol. 172; (1928); p. 402 - 402, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

Molecular Deformation (2) Description (MoReferences lecular Deformation) Vibration rotation interaction constants

Hedderich, Hartmut G.; Bernath, Peter F.; McRae, Glenn A.; Journal of Molecular Spectroscopy; vol. 155; (1992); p. 384 - 392, View in Reaxys; Brand, J. C. D.; Hoy, A. R.; Journal of Molecular Spectroscopy; vol. 114; (1985); p. 197 - 209 ; (from Gmelin), View in Reaxys

Fundamental vibra- Hedderich, Hartmut G.; Bernath, Peter F.; McRae, Glenn A.; Journal of Molecular Spectroscopy; vol. 155; (1992); tions p. 384 - 392, View in Reaxys; Brand, J. C. D.; Hoy, A. R.; Jaywant, S. M.; Journal of Molecular Spectroscopy; vol. 106; (1984); p. 388 - 394, View in Reaxys; Brand, J. C. D.; Hoy, A. R.; Journal of Molecular Spectroscopy; vol. 114; (1985); p. 197 - 209 ; (from Gmelin), View in Reaxys Optics (2) Description (Optics)

References

Electrooptical effect

Durand, A.; Loison, J. C.; Vigue, J.; Journal of Chemical Physics; vol. 101; nb. 5; (1994); p. 3514 - 3519 ; (from Gmelin), View in Reaxys

Magnetooptical effect

Righi, A.; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences; vol. 128; (1899); p. 47 - 47, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys

Other Thermochemical Data (4) Description (Other Comment (Other Thermochemical Thermochemical Data) Data) Entropy of vaporization

References

molar entropy of Stoelevik, Reidar; Acta Chemica Scandinavica; vol. 43; nb. 9; (1989); p. 860 - 867 ; (from Gmevaporization = 91 J/ lin), View in Reaxys (mol*K); 98 Deg C

Enthalpy of crystal- molar enthalpy of line phase transition transition = 815 J/mol

Nagasako, N.; Bulletin of the Chemical Society of Japan; vol. 3; (1928); p. 215 - 215, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

Enthalpy of crystal- molar enthalpy of line phase transition transition = 849 J/mol

Stortenbeker, W.; Z. phys. Ch.; vol. 10; (1892); p. 187 - 187, View in Reaxys; Tanatar, S.; Ber. Dtsch. Chem. Ges.; vol. 26; (1893); p. 368 - 368, View in Reaxys; Tanatar, S.; Zh. Russ. Fiz. Khim. O - va., Chast Khim.; vol. 25; (1893); p. 98 - 98, View in Reaxys; vol. I: MVol.2; 164, page 610 - 612 ; (from Gmelin), View in Reaxys

Enthalpy of crystal- molar enthalpy of line phase transition transition = 850 J/mol

Solubility (MCS) (18) 1 of 18

Comment (Solubility (MCS))

sol. in liq. SO3

Comment (Solubility (MCS))

sol. in SO2;

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Bruner, L.; Bekier, E.; Z. phys. Ch.; vol. 84; (1913); p. 570 - 584, View in Reaxys; Satenshtein, A. I.; Viktorov, M. M.; Acta physicokhim. URSS; vol. 7; (1937); p. 883 - 898, View in Reaxys; Walden, P.; Centnerszwer, A.; Teletow, I.; Z. phys. Ch.; vol. 43; (1903); p. 385 - 464, View in Reaxys; vol. S: MVol.B1; 143, page 310 - 315 ; (from Gmelin), View in Reaxys 3 of 18

Comment (Solubility (MCS))

readily soluble in diethylether;

Comment (Solubility (MCS))

soluble in ethanol;

Comment (Solubility (MCS))

soluble in glacial acetic acid;

Comment (Solubility (MCS))

sparingly soluble in CHCl3;

Fourneau; Donard; Bulletin des Sciences Pharmacologiques; vol. 27; (1920); p. 565 - 565, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 152 - 152, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 7 of 18

Comment (Solubility (MCS))

soluble in CCl4;

Comment (Solubility (MCS))

sol. in SbCl5

Moles, E.; Z. phys. Ch.; vol. 90; (1915); p. 76 - 81, View in Reaxys; vol. Sb: MVol.B2; 9.6, page 443 - 447 ; (from Gmelin), View in Reaxys 9 of 18

Comment (Solubility (MCS))

slightly soluble in SbCl5;

Moles, E.; Z. phys. Ch.; vol. 90; (1915); p. 78 - 78, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 10 of 18

Comment (Solubility (MCS))

soluble in C6H5NO2;

Bruner, L.; Bekier, E.; Z. phys. Ch.; vol. 84; (1913); p. 548 - 548, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 11 of 18

Comment (Solubility (MCS))

soluble in CHBr3;

Walden, P.; Z. Anorg. Chem.; vol. 68; (1910); p. 313 - 313, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 12 of 18

Comment (Solubility (MCS))

soluble in POCl3;

Oddo, G.; Tealdi, M.; Gazzetta Chimica Italiana; vol. 33; nb. II; (1903); p. 445 - 445, View in Reaxys; Oddo, G.; Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti; vol. 10; nb. II; (1901); p. 56 56, View in Reaxys; Oddo, G.; Gazzetta Chimica Italiana; vol. 31; nb. II; (1901); p. 148 - 148, View in Reaxys; Walden, P.; Z. Anorg. Chem.; vol. 68; (1910); p. 312 - 312, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 13 of 18

Comment (Solubility (MCS))

sol. in PCl3;

Walden, P.; Zeitschrift fuer Physikalische Chemie, Stoechiometrie und Verwandtschaftslehre; vol. 43; (1903); p. 385 - 464, View in Reaxys; vol. P: MVol.C; 188, page 433 - 434 ; (from Gmelin), View in Reaxys 14 of 18

Comment (Solubility (MCS))

sol. in liquid SO2;

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Comment (Solubility (MCS))

soluble in PCl3;

Walden, P.; Z. phys. Ch.; vol. 43; (1903); p. 425 - 425, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 16 of 18

Comment (Solubility (MCS))

soluble in liquid SO2Cl2

Walden, P.; Z. phys. Ch.; vol. 43; (1903); p. 423 - 423, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 17 of 18

Comment (Solubility (MCS))

readily sol. in POCl3;

Walden, P.; Z. Anorg. Chem.; vol. 25; (1900); p. 209 - 226, View in Reaxys; vol. P: MVol.C; 207, page 475 - 478 ; (from Gmelin), View in Reaxys 18 of 18

Comment (Solubility (MCS))

readily sol. in SnCl4;

Spandau, H.; Hattwig, H.; Zeitschrift fuer Anorganische und Allgemeine Chemie; vol. 25; (1900); p. 209 - 226, View in Reaxys; vol. Sn: MVol.C1; 6.9.7.7, page 311 - 312 ; (from Gmelin), View in Reaxys Transition Point(s) of Crystalline Modification(s) (2) Temperature (Tran- Change of Modifi- References sition Point(s) of cation Crystalline Modification(s)) [°C] -10

from α to α

Tanatar, S.; Ber. Dtsch. Chem. Ges.; vol. 26; (1893); p. 368 - 368, View in Reaxys; Tanatar, S.; Zh. Russ. Fiz. - Khim. O - va., Chast Khim.; vol. 25; (1893); p. 97 - 97, View in Reaxys; vol. I: MVol.2; 162, page 606 - 608 ; (from Gmelin), View in Reaxys

-20 - -15

from α to α

Vapour Pressure (9) Vapour Pressure Temperature (Va[Torr] pour Pressure) [°C]

Comment (Vapour Pressure)

References

103.6

Liquid

Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol. 54; (1932); p. 1884 - 1884, View in Reaxys; vol. I: MVol.2; 164, page 610 612 ; (from Gmelin), View in Reaxys

131.9

Liquid

Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol. 54; (1932); p. 1884 - 1884, View in Reaxys; vol. I: MVol.2; 164, page 610 612 ; (from Gmelin), View in Reaxys

166

Liquid

Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol. 54; (1932); p. 1884 - 1884, View in Reaxys; vol. I: MVol.2; 164, page 610 612 ; (from Gmelin), View in Reaxys

209

Liquid

Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol. 54; (1932); p. 1884 - 1884, View in Reaxys; vol. I: MVol.2; 164, page 610 612 ; (from Gmelin), View in Reaxys

261.7

Liquid

Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol. 54; (1932); p. 1884 - 1884, View in Reaxys; vol. I: MVol.2; 164, page 610 612 ; (from Gmelin), View in Reaxys

Liquid

Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol. 54; (1932); p. 1884 - 1884, View in Reaxys; vol. I: MVol.2; 164, page 610 612 ; (from Gmelin), View in Reaxys

62.5

Liquid

Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol. 54; (1932); p. 1884 - 1884, View in Reaxys; vol. I: MVol.2; 164, page 610 612 ; (from Gmelin), View in Reaxys

Drobits, Janet C.; Lester, Marsha I.; Journal of Chemical Physics; vol. 86; nb. 4; (1987); p. 1662 - 1669 ; (from Gmelin), View in Reaxys

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Liquid

Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol. 54; (1932); p. 1884 - 1884, View in Reaxys; vol. I: MVol.2; 164, page 610 612 ; (from Gmelin), View in Reaxys

NMR Spectroscopy (1) 1 of 1

Original Text (NMR Spectroscopy)

Comment (NMR Spectroscopy)

Signals given

Kind of signal

s, N--CH&3% Z

H NMR (DMSO) α2.9 and 3.1 ppm (s, N--CH3 Z) (s, N--CH3 E) 6H

Patent; Guerbet S.A.; US5616798; (1997); (A) English, View in Reaxys IR Spectroscopy (9) 1 of 9

Description (IR Spectroscopy)

Spectrum

Solvent (IR Spectroscopy)

neat (no solvent, gas phase)

Temperature (IR Spectroscopy) [°C]

Comment (IR Spectroscopy)

363 cm**-1 - 365 cm**-1

Hedderich, Hartmut G.; Bernath, Peter F.; McRae, Glenn A.; Journal of Molecular Spectroscopy; vol. 155; (1992); p. 384 392 ; (from Gmelin), View in Reaxys 2 of 9

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent, gas phase)

Temperature (IR Spectroscopy) [°C]

Comment (IR Spectroscopy)

363 cm**-1 - 365 cm**-1

Hedderich, Hartmut G.; Bernath, Peter F.; McRae, Glenn A.; Journal of Molecular Spectroscopy; vol. 155; (1992); p. 384 392 ; (from Gmelin), View in Reaxys 3 of 9

Description (IR Spectroscopy)

Spectrum

Solvent (IR Spectroscopy)

neat (no solvent, gas phase)

Temperature (IR Spectroscopy) [°C]

Comment (IR Spectroscopy)

393 cm**-1 - 396 cm**-1

Hedderich, Hartmut G.; Bernath, Peter F.; McRae, Glenn A.; Journal of Molecular Spectroscopy; vol. 155; (1992); p. 384 392 ; (from Gmelin), View in Reaxys 4 of 9

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent, gas phase)

Temperature (IR Spectroscopy) [°C]

Comment (IR Spectroscopy)

393 cm**-1 - 396 cm**-1

Hedderich, Hartmut G.; Bernath, Peter F.; McRae, Glenn A.; Journal of Molecular Spectroscopy; vol. 155; (1992); p. 384 392 ; (from Gmelin), View in Reaxys 5 of 9

Description (IR Spectroscopy)

Spectrum

Solvent (IR Spectroscopy)

solid matrix

Temperature (IR Spectroscopy) [°C]

-259.15

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Comment (IR Spectroscopy)

200 cm**-1 - 2000 cm**-1

Hawkins; Andrews; Downs; Drury; Journal of the American Chemical Society; vol. 106; nb. 11; (1984); p. 3076 - 3082 ; (from Gmelin), View in Reaxys 6 of 9

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

solid matrix

Temperature (IR Spectroscopy) [°C]

-259.15

Comment (IR Spectroscopy)

200 cm**-1 - 2000 cm**-1

Hawkins; Andrews; Downs; Drury; Journal of the American Chemical Society; vol. 106; nb. 11; (1984); p. 3076 - 3082 ; (from Gmelin), View in Reaxys 7 of 9

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Temperature (IR Spectroscopy) [°C]

400

Comment (IR Spectroscopy)

11403 cm**-1 - 14815 cm**-1

Darbyshire, O.; Physical Review; vol. 39; (1932); p. 162 - 162, View in Reaxys; Darbyshire, O.; Physical Review; vol. 40; (1932); p. 366 - 366, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys 8 of 9

Description (IR Spectroscopy)

Patkowski, J.; Curtis, W. E.; Transactions of the Faraday Society; vol. 25; (1929); p. 725 - 725, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys 9 of 9

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Comment (IR Spectroscopy)

625 cm**-1 - 6670 cm**-1

Marvin, H. H.; Physical Review; vol. 34; (1912); p. 171, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys Mass Spectrometry (1) Description (Mass Comment (Mass Spectrometry) Spectrometry) Spectrum

Fragmentation pattern

References Wang, Yanmei; Zhang, Song; Wei, Zhengrong; Zhang, Bing; Chemical Physics Letters; vol. 468; nb. 1-3; (2009); p. 14 - 17 ; (from Gmelin), View in Reaxys

UV/VIS Spectroscopy (34) 1 of 34

Description (UV/VIS Spectroscopy)

in the presence of additive(s); Spectrum

Solvent (UV/VIS Spectroscopy)

water

Absorption Maxima (UV/ VIS) [nm]

342

Klyubin; Klyubina; Makovetskaya; Russian Journal of Physical Chemistry A; vol. 91; nb. 4; (2017); p. 645 - 649; Zh. Fiz. Khim.; vol. 91; nb. 4; (2017); p. 620 - 625,6, View in Reaxys 2 of 34

Solvent (UV/VIS Spectroscopy)

tetrachloromethane

Absorption Maxima (UV/ VIS) [nm]

455

Klyubin; Klyubina; Makovetskaya; Russian Journal of Physical Chemistry A; vol. 91; nb. 4; (2017); p. 645 - 649; Zh. Fiz. Khim.; vol. 91; nb. 4; (2017); p. 620 - 625,6, View in Reaxys

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3 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Location

supporting information

Fortman, George C.; Boaz, Nicholas C.; Munz, Dominik; Konnick, Michael M.; Periana, Roy A.; Groves, John T.; Brent Gunnoe; Journal of the American Chemical Society; vol. 136; nb. 23; (2014); p. 8393 - 8401, View in Reaxys 4 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

tetrachloromethane

Comment (UV/VIS Spectroscopy)

200 nm - 750 nm

Stoimenov, Peter K.; Zaikovski, Vladimir; Klabunde, Kenneth J.; Journal of the American Chemical Society; vol. 125; nb. 42; (2003); p. 12907 - 12913 ; (from Gmelin), View in Reaxys 5 of 34

Description (UV/VIS Spectroscopy)

Spectrum; Band assignment

Solvent (UV/VIS Spectroscopy)

gaseous matrix

Comment (UV/VIS Spectroscopy)

303.5 nm - 304.5 nm

Yamada, Hidetaka; Taniguchi, Nori; Kawasaki, Masahiro; Matsumi, Yutaka; Gordon, Robert J.; Journal of Chemical Physics; vol. 117; nb. 3; (2002); p. 1130 - 1138 ; (from Gmelin), View in Reaxys 6 of 34

Description (UV/VIS Spectroscopy)

Band assignment

Solvent (UV/VIS Spectroscopy)

not given

Comment (UV/VIS Spectroscopy)

400 nm - 550 nm

Mashnin, T. S.; Chernyshev, A. V.; Krasnoperov, L. N.; Chemical Physics Letters; vol. 207; (1993); p. 105 - 109 ; (from Gmelin), View in Reaxys 7 of 34

Description (UV/VIS Spectroscopy)

Spectrum; Band assignment

Solvent (UV/VIS Spectroscopy)

further solvent(s)

Comment (UV/VIS Spectroscopy)

125 nm - 195 nm

Lawley, Kenneth P.; Kerr, Elinor A.; Donovan, Robert J.; Hopkirk, Andrew; Shaw, David; Yencha, Andrew J.; Journal of Physical Chemistry; vol. 94; nb. 16; (1990); p. 6201 - 6208 ; (from Gmelin), View in Reaxys 8 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

thionyl chloride

Comment (UV/VIS Spectroscopy)

300 nm - 600 nm

Abraham; Alamgir; Journal of the Electrochemical Society; vol. l34; nb. 9; (1987); p. 2112 - 2118 ; (from Gmelin), View in Reaxys 9 of 34

Description (UV/VIS Spectroscopy)

Spectrum; Band assignment

Solvent (UV/VIS Spectroscopy)

gas

Comment (UV/VIS Spectroscopy)

122 nm - 189 nm

Bibinov, N. K.; Vinogradov, I. P.; Optics and Spectroscopy (Translation of Optika i Spektroskopiya); vol. 59; (1985); p. 191 193; Optika i Spektroskopiya; vol. 59; (1985); p. 317 - 321 ; (from Gmelin), View in Reaxys

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10 of 34

Description (UV/VIS Spectroscopy)

Spectrum; Band assignment

Solvent (UV/VIS Spectroscopy)

gas

Comment (UV/VIS Spectroscopy)

400 nm - 670 nm

Lilenfeld, H. V.; Whitefield, P. D.; Bradburn, G. R.; Journal of Physical Chemistry; vol. 88; nb. 25; (1984); p. 6158 - 6162 ; (from Gmelin), View in Reaxys 11 of 34

Solvent (UV/VIS Spectroscopy)

further solvent(s)

Comment (UV/VIS Spectroscopy)

338 nm - 420 nm

Karpinski, Zenon J.; Osteryoung, Robert A.; Inorganic Chemistry; vol. 23; (1984); p. 4561 - 4565 ; (from Gmelin), View in Reaxys 12 of 34

Solvent (UV/VIS Spectroscopy)

solid matrix

Comment (UV/VIS Spectroscopy)

300 nm - 560 nm

Hawkins; Andrews; Downs; Drury; Journal of the American Chemical Society; vol. 106; nb. 11; (1984); p. 3076 - 3082 ; (from Gmelin), View in Reaxys 13 of 34

Description (UV/VIS Spectroscopy)

Spectrum; Band assignment

Solvent (UV/VIS Spectroscopy)

gaseous matrix

Comment (UV/VIS Spectroscopy)

430 nm - 450 nm

Dlabal, M. L.; Eden, J. G.; Applied Physics Letters; vol. 38; (1981); p. 489 - 491 ; (from Gmelin), View in Reaxys 14 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

HOSO2Cl=chlorosulfonic acid

Comment (UV/VIS Spectroscopy)

300 nm - 700 nm

Solvent (UV/VIS Spectroscopy)

further solvent(s)

Comment (UV/VIS Spectroscopy)

298 nm - 648 nm

Description (UV/VIS Spectroscopy)

Band assignment

Brown, W. G.; Gibson, G. E.; Physical Review; vol. 40; (1932); p. 529 - 529, View in Reaxys; vol. I: MVol.2; 165, page 612 614 ; (from Gmelin), View in Reaxys 17 of 34

Comment (UV/VIS Spectroscopy)

156 nm - 300 nm

Cordes, H.; Sponer, H.; Zeitschrift fuer Physik; vol. 63; (1930); p. 383 - 383, View in Reaxys; Cordes, H.; Sponer, H.; Zeitschrift fuer Physik; vol. 79; (1932); p. 171 - 171, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys 18 of 34

Description (UV/VIS Spectroscopy)

Band assignment

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Comment (UV/VIS Spectroscopy)

167 nm - 191 nm

Description (UV/VIS Spectroscopy)

Band assignment

Comment (UV/VIS Spectroscopy)

230 nm - 270 nm

Description (UV/VIS Spectroscopy)

UV/VIS

Gernez; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences; vol. 74; (1872); p. 660 - 660, View in Reaxys; Roscoe, H. E.; Thorpe, T. E.; Philosophical Transactions of the Royal Society of London; vol. 167; (1877); p. 207, View in Reaxys; vol. Cl: MVol.; 72, page 201 - 203, View in Reaxys; Cordes, H.; Sponer, H.; Zeitschrift fuer Physik; vol. 79; (1932); p. 180 - 180, View in Reaxys; Curtis, W. E.; Darbyshire, O.; Transactions of the Faraday Society; vol. 27; (1931); p. 77 - 77, View in Reaxys; Gernez, D.; Philosophical Magazine (1798-1977); vol. 43; (1872); p. 318 - 318, View in Reaxys; Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 155 - 155, View in Reaxys; Roscoe, H. E.; Thorpe, T. E.; Philosophical Transactions of the Royal Society of London; vol. 167; nb. I; (1877); p. 210 - 210, View in Reaxys; Roscoe, H. E.; Thorpe, T. E.; Proceedings of the Royal Society of London; vol. 25; (1877); p. 4 - 4, View in Reaxys; vol. I: MVol.2; 163, page 608 - 610, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614, View in Reaxys; vol. I: MVol.2; 171, page 625 - 626 ; (from Gmelin), View in Reaxys 21 of 34

Description (UV/VIS Spectroscopy)

Band assignment

Absorption Maxima (UV/ VIS) [nm]

670

Curtis, W. E.; Patkowski, J.; Nature (London, United Kingdom); vol. 127; (1931); p. 707 - 707, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys 22 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

glacial acetic acid

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

CCl4

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

CHCl3

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 160 - 160 ; (from Gmelin), View in Reaxys 25 of 34

Solvent (UV/VIS Spectroscopy)

not given

Comment (UV/VIS Spectroscopy)

350 nm - 460 nm

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Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 132; (1931); p. 157 - 157, View in Reaxys; vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 26 of 34

Description (UV/VIS Spectroscopy)

Band assignment

Solvent (UV/VIS Spectroscopy)

neat (no solvent)

Absorption Maxima (UV/ VIS) [nm]

573.5

Patkowski, J.; Curtis, W. E.; Transactions of the Faraday Society; vol. 25; (1929); p. 725 - 725, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys 27 of 34

Absorption Maxima (UV/ VIS) [nm]

670

Patkowski, J.; Curtis, W. E.; Transactions of the Faraday Society; vol. 25; (1929); p. 725 - 725, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys 28 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

CCl4

Comment (UV/VIS Spectroscopy)

270 nm - 600 nm

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 124; (1929); p. 606 - 606, View in Reaxys; vol. I: MVol.2; 170, page 623 - 625 ; (from Gmelin), View in Reaxys 29 of 34

Solvent (UV/VIS Spectroscopy)

CCl4

Absorption Maxima (UV/ VIS) [nm]

464

Gillam, A. E.; Morton, R. A.; Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences; vol. 124; (1929); p. 610 - 610 ; (from Gmelin), View in Reaxys 30 of 34

Absorption Maxima (UV/ VIS) [nm]

480

Gibson, G. E.; Ramsperger, H. C.; Physical Review; vol. 30; (1927); p. 598 - 598, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614 ; (from Gmelin), View in Reaxys 31 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

acetic acid

vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 32 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

tetrachloromethane

vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 33 of 34

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

chloroform

vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys 34 of 34

Solvent (UV/VIS Spectroscopy)

tetrachloromethane

Absorption Maxima (UV/ VIS) [nm]

464

vol. I: MVol.2; 167, page 616 - 618 ; (from Gmelin), View in Reaxys

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Raman Spectroscopy (3) Description (Ram- Location an Spectroscopy)

References

Bands; Spectrum

supporting informa- Mosquera, Marta E. G.; Gomez-Sal, Pilar; Diaz, Isabel; Aguirre, Lina M.; Ienco; Manca, tion Gabriele; Mealli, Carlo; Inorganic Chemistry; vol. 55; nb. 1; (2016); p. 283 - 291, View in Reaxys

Spectrum

supporting informa- Bedrac, Leon; Iskra, Jernej; Advanced Synthesis and Catalysis; vol. 355; nb. 7; (2013); p. 1243 tion - 1248, View in Reaxys

Raman

Wakob, M.; Johannsen, P. G.; Holzapfel, W. B.; Physica B+C: Physics of Condensed Matter + Atomic, Molecular and Plasma Physics, Optics (Amsterdam); vol. 139 - 140; (1986); p. 523 525 ; (from Gmelin), View in Reaxys

Luminescence Spectroscopy (2) Description (Lumi- References nescence Spectroscopy) X-ray emission spectrum

Dolenko, G. N.; Journal of Molecular Structure; vol. 291; nb. 1; (1993); p. 23 - 58 ; (from Gmelin), View in Reaxys

Luminescence

Bibinov, N. K.; Vinogradov, I. P.; Optics and Spectroscopy (Translation of Optika i Spektroskopiya); vol. 59; (1985); p. 191 - 193; Optika i Spektroskopiya; vol. 59; (1985); p. 317 - 321 ; (from Gmelin), View in Reaxys

Fluorescence Spectroscopy (1) Description (Fluo- References rescence Spectroscopy) Fluorescence

Lawley, Kenneth P.; Kerr, Elinor A.; Donovan, Robert J.; Hopkirk, Andrew; Shaw, David; Yencha, Andrew J.; Journal of Physical Chemistry; vol. 94; nb. 16; (1990); p. 6201 - 6208, View in Reaxys; Friedrich, B.; Herschbach, D. R.; Rost, J-M.; Rubahn, H-G.; Renger, M.; Verbeek, M.; Journal of the Chemical Society, Faraday Transactions; vol. 89; nb. 10; (1993); p. 1539 - 1550, View in Reaxys; Durand, A.; Loison, J. C.; Vigue, J.; Journal of Chemical Physics; vol. 101; nb. 5; (1994); p. 3514 - 3519, View in Reaxys; Slotterback, Timothy J.; Clement, Simon G.; Janda, Kenneth C.; Western, Colin M.; Journal of Chemical Physics; vol. 101; nb. 9; (1994); p. 7221 - 7229, View in Reaxys; Lipson, R. H.; Hoy, A. R.; Journal of Chemical Physics; vol. 90; nb. 12; (1989); p. 6821 - 6826, View in Reaxys; Diegelmann, M.; Hohla, K.; Rebentrost, F.; Kompa, K. L.; Journal of Chemical Physics; vol. 76; nb. 3; (1982); p. 1233 - 1247, View in Reaxys; Suzuki, Takanori; Kasuya, Takahiro; Journal of Chemical Physics; vol. 81; nb. 11; (1984); p. 4818 - 4825, View in Reaxys; Kobayashi, Takamichi; Nagakura, Saburo; Journal of Physical Chemistry A; vol. 102; nb. 40; (1998); p. 7735 - 7739, View in Reaxys; Barney, William S.; Western, Colin M.; Janda, Kenneth C.; Journal of Chemical Physics; vol. 113; nb. 17; (2000); p. 7211 - 7223, View in Reaxys; Stephenson, Thomas A.; Hong, Yujian; Lester, Marsha I.; Chemical Physics Letters; vol. 159; (1989); p. 549 - 553, View in Reaxys; Filippov, A.; Naturwissenschaften; vol. 15; (1927); p. 682 - 682, View in Reaxys; Filippov, A.; Zeitschrift fuer Physik; vol. 50; (1928); p. 861 - 861, View in Reaxys; Filippov, A.; Zeitschrift fuer Physik; vol. 50; (1928); p. 869 - 869, View in Reaxys; Janssen; Bowman; Zewail; Chemical Physics Letters; vol. 172; nb. 2; (1990); p. 99 - 108, View in Reaxys; vol. I: MVol.2; 165, page 612 - 614, View in Reaxys; Hansen, Steven G.; Thompson, J. D.; Kennedy, Richard A.; Howard, Brian J.; Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics; vol. 78; (1982); p. 1293 - 1310, View in Reaxys; Wilkinson, J. P. T.; Kerr, E. A.; Lawley, K. P.; Donovan, R. J.; Shaw, D.; et al.; Chemical Physics Letters; vol. 130; (1986); p. 213 - 217, View in Reaxys; Darr, Joshua P.; Crowther, Andrew C.; Loomis, Richard A.; Ray, Sara E.; McCoy, Anne B.; Journal of Physical Chemistry A; vol. 111; nb. 51; (2007); p. 13387 - 13396 ; (from Gmelin), View in Reaxys

Other Spectroscopic Methods (2) Description (Other References Spectroscopic Methods) Photoelectron spec- Cutler, J. N.; Bancroft, G. M.; Tan, K. H.; Journal of Chemical Physics; vol. 97; nb. 11; (1992); p. 7932 - 7943, trum View in Reaxys; Ananthavel, Sundaravel P.; Jayaram; Hegde, Manjanath S.; Journal of the Chemical Society - Faraday Transactions; vol. 92; nb. 10; (1996); p. 1677 - 1679, View in Reaxys; Salai Cheettu Ammal; Ananthavel; Venuvanalingam; Hegde; Journal of Physical Chemistry A; vol. 102; nb. 3; (1998); p. 532 - 536, View in Reaxys; Beckmann, Kai; Leisin, Oskar; Morgner, Harald; Molecular Physics; vol. 59; (1986); p. 829 - 844, View in Reaxys; King, George C.; Yencha, Andrew J.; Lopes, M. Cristina A.; Journal of Electron Spectroscopy and Related Phenomena; vol. 114-116; (2001); p. 33 - 40, View in Reaxys; Yencha, Andrew J.; Lopes, M. Cristina A.; King, George C.; Chemical Physics Letters; vol. 325; nb. 5-6; (2000); p. 559 - 567, View in Reaxys; Edvardsson; Danielsson; Karlsson; Eland; Chemical Physics; vol. 332; nb. 2-3; (2007); p. 249 - 254 ; (from Gmelin), View in Reaxys ESCA

Maksic, Z. B.; Kovacek, D.; Kovacevic, K.; Korenic, D.; Journal of Molecular Structure; vol. 304; (1994); p. 163 172 ; (from Gmelin), View in Reaxys

Use (17) Laboratory Use and Use Pattern Handling

Location

Copyright ÂŠ 2018 Elsevier Life Sciences IP Limited except certain content provided by third parties. Reaxys is a trademark of Elsevier Life Sciences IP Limited.

References

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Avoid contact with eyes

Parsons, Brendon A.; Smith, Olivia Lin; Dragojlovic, Veljko; Journal of Chemical Research; vol. 39; nb. 10; (2015); p. 574 - 581, View in Reaxys

Avoid contact with skin

Parsons, Brendon A.; Smith, Olivia Lin; Dragojlovic, Veljko; Journal of Chemical Research; vol. 39; nb. 10; (2015); p. 574 - 581, View in Reaxys

Corrosive

Parsons, Brendon A.; Smith, Olivia Lin; Dragojlovic, Veljko; Journal of Chemical Research; vol. 39; nb. 10; (2015); p. 574 - 581, View in Reaxys

Toxic

Parsons, Brendon A.; Smith, Olivia Lin; Dragojlovic, Veljko; Journal of Chemical Research; vol. 39; nb. 10; (2015); p. 574 - 581, View in Reaxys

volatile and moisture-sensitive

handling described

Hawkins; Andrews; Downs; Drury; Journal of the American Chemical Society; vol. 106; nb. 11; (1984); p. 3076 - 3082, View in Reaxys; Drobits, Janet C.; Lester, Marsha I.; Journal of Chemical Physics; vol. 86; nb. 4; (1987); p. 1662 - 1669, View in Reaxys; Kuvychko, Igor V.; Streletskii, Alexey V.; Shustova, Natalia B.; Seppelt, Konrad; Drewello, Thomas; Popov, Alexey A.; Strauss, Steven H.; Boltalina, Olga V.; Journal of the American Chemical Society; vol. 132; nb. 18; (2010); p. 6443 - 6462 ; (from Gmelin), View in Reaxys Antimicrobial agent iodination reagent

Patent; ECOLAB INC.; WO2007/24340; (2007); (A2) English, View in Reaxys Page/Page column 25

Patent; Constantinescu, Anton; Green, Keena Lynn; Humphreys, Eric Roy; Lee, Gary R.; McGarry, Patrick Finbar; US2007/49751; (2007); (A1) English, View in Reaxys

reactant in a onestep catalytic process for production of trifluoromethyl iodide

Patent; HONEYWELL INTERNATIONAL INC.; US2006/122440; (2006); (A1) English, View in Reaxys

Halogenating agent

Patent; HALLAND, Nis; JOERGENSEN, Karl Anker; MARIGO, Mauro; BRAUNTON, Alan; BACHMANN, Stephan; FIELENBACH, Doris; WO2005/80298; (2005); (A1) English, View in Reaxys

information on use

Shashidhar, G. V. S.; Satyanarayana, N.; Sundaram, E. V.; Journal of the Indian Chemical Society; vol. 65; (1988); p. 346 - 349, View in Reaxys; Wiswall; Lilenfeld; Bragg; Applied Physics Letters; vol. 45; nb. 1; (1984); p. 5 - 7 ; (from Gmelin), View in Reaxys

disproportionation

Drobits, Janet C.; Lester, Marsha I.; Journal of Chemical Physics; vol. 86; nb. 4; (1987); p. 1662 - 1669 ; (from Gmelin), View in Reaxys

decompn. above 70°C;

Cornog, J.; Karges, R. A.; Journal of the American Chemical Society; vol. 54; (1932); p. 1886 - 1886, View in Reaxys; vol. I: MVol.2; 163, page 608 610 ; (from Gmelin), View in Reaxys

photochemical dissociation discussed;

Cordes, H.; Sponer, H.; Zeitschrift fuer Physik; vol. 79; (1932); p. 180 180, View in Reaxys; vol. I: MVol.2; 163, page 608 - 610 ; (from Gmelin), View in Reaxys

decompn. on storage in diethylether in some time;

dissociation at ambient temp. at irridation with light below 5735Å;

Patkowski, J.; Curtis, W. E.; Transactions of the Faraday Society; vol. 25; (1929); p. 725 - 725, View in Reaxys; Rollefson, G. K.; Lindquist, F. C.; Journal of the American Chemical Society; vol. 52; (1930); p. 2793 - 2793, View in Reaxys; vol. I: MVol.2; 163, page 608 - 610 ; (from Gmelin), View in Reaxys

not very hygroscopic;

Stortenbeker, W.; Rec. Trav. chim.; vol. 7; (1888); p. 161 - 161, View in Reaxys; vol. I: MVol.2; 163, page 608 - 610 ; (from Gmelin), View in Reaxys

Quantum Chemical Calculations (70)

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Calculated Properties

Method (Quantum Chemical Calculations)

References

Atom distances, an- Ab initio calcns. Ananthavel; Manoharan; Chemical Physics; vol. 269; nb. 1-3; (2001); p. 49 - 57, gles (LCAO, GO SCF, View in Reaxys; Islam; Ghosh; European Physical Journal D; vol. 61; nb. 2; (2011); p. 341 DIM, SAMO, X-al- 348 ; (from Gmelin), View in Reaxys pha, Hartree-Fock) Atom distances, angles; Equilibrium internuclear distance; Population analysis, charge distribution

Ab initio calcns. Amezaga, Nancy J. Martinez; Pamies, Silvana C.; Peruchena, Nelida M.; Sosa, Gladis L.; (LCAO, GO SCF, Journal of Physical Chemistry A; vol. 114; nb. 1; (2010); p. 552 - 562 ; (from Gmelin), DIM, SAMO, X-al- View in Reaxys pha, Hartree-Fock)

Atomization energy; Dissociation energy, bonding energy

Ab initio calcns. Grant, Daniel J.; Garner III, Edward B.; Matus, Myrna H.; Nguyen, Minh Tho; Peterson, (LCAO, GO SCF, Kirk A.; Francisco, Joseph S.; Dixon, David A.; Journal of Physical Chemistry A; vol. 114; nb. DIM, SAMO, X-al- 12; (2010); p. 4254 - 4265 ; (from Gmelin), View in Reaxys pha, Hartree-Fock)

Atom distances, angles; Population analysis, charge distribution; Excited states; Transition energies; Oscillator strength, transition probability

Ab initio calcns. Tiwary, Amit S.; Sengupta, Partha Sarathi; Mukherjee, Asok K.; Chemical Physics Letters; (LCAO, GO SCF, vol. 433; nb. 4-6; (2007); p. 427 - 431 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Dipole moment, di- Ab initio calcns. pole moment deriv- (LCAO, GO SCF, ative DIM, SAMO, X-alpha, Hartree-Fock)

Kucharski, Stanislaw A.; Noga, Jozef; Bartlett, Rodney J.; Journal of Chemical Physics; vol. 88; nb. 2; (1988); p. 1035 - 1040, View in Reaxys; Perera, S. Ajith; Bartlett, Rodney J.; Chemical Physics Letters; vol. 216; (1993); p. 606 - 612, View in Reaxys; Winkler, R.; Pantelides, S. T.; Journal of Chemical Physics; vol. 106; (1997); p. 7715 - 7719, View in Reaxys; Tiwary, Amit S.; Sengupta, Partha Sarathi; Mukherjee, Asok K.; Chemical Physics Letters; vol. 433; nb. 4-6; (2007); p. 427 - 431 ; (from Gmelin), View in Reaxys

Atom distances, an- Electron correlation El Firdoussi; Esseffar; Bouab; Abboud; Mo; Yanez; Journal of Physical Chemistry A; vol. 108; gles and CI calcn. nb. 47; (2004); p. 10568 - 10577, View in Reaxys; Edvardsson; Danielsson; Karlsson; Eland; Chemical Physics; vol. 332; nb. 2-3; (2007); p. 249 - 254 ; (from Gmelin), View in Reaxys Atom distances, angles; Population analysis, charge distribution; Molecular orbitals; Electronic energy levels

Ab initio calcns. Filimonov; Krasnokutskaya; Poleshchuk; Lesina; Chaikovskii; Russian Chemical Bulletin; (LCAO, GO SCF, vol. 55; nb. 8; (2006); p. 1328 - 1336 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Excited states

Ab initio calcns. Cardenas, Carlos; Lamsabhi, Al Mokhtar; Fuentealba, Patricio; Chemical Physics; vol. 322; (LCAO, GO SCF, nb. 3; (2006); p. 303 - 310 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Equilibrium internuclear distance; Dissociation energy, bonding energy; Vibrational constants

Ab initio calcns. Lee, Hyo Sug; Cho, Woo Kyung; Choi, Yoon Jeong; Lee, Yoon Sup; Chemical Physics; vol. (LCAO, GO SCF, 311; nb. 1-2 SPEC.ISS.; (2005); p. 121 - 127 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Equilibrium interRelativistic calcns. nuclear distance; Dissociation energy, bonding energy; Vibrational constants

Lee, Hyo Sug; Cho, Woo Kyung; Choi, Yoon Jeong; Lee, Yoon Sup; Chemical Physics; vol. 311; nb. 1-2 SPEC.ISS.; (2005); p. 121 - 127 ; (from Gmelin), View in Reaxys

Equilibrium interElectron correlation Lee, Hyo Sug; Cho, Woo Kyung; Choi, Yoon Jeong; Lee, Yoon Sup; Chemical Physics; vol. nuclear distance; and CI calcn. 311; nb. 1-2 SPEC.ISS.; (2005); p. 121 - 127 ; (from Gmelin), View in Reaxys Dissociation energy, bonding energy; Vibrational constants

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Equilibrium interfurther quantum nuclear distance; chemical calcns. Dissociation energy, bonding energy; Vibrational constants

Lee, Hyo Sug; Cho, Woo Kyung; Choi, Yoon Jeong; Lee, Yoon Sup; Chemical Physics; vol. 311; nb. 1-2 SPEC.ISS.; (2005); p. 121 - 127 ; (from Gmelin), View in Reaxys

Atom distances, an- further quantum gles; Vibrational chemical calcns. constants; Dissociation energy, bonding energy

De Jong; Styszynski; Visscher; Nieuwpoort; Journal of Chemical Physics; vol. 108; nb. 13; (1998); p. 5177 - 5184, View in Reaxys; Shepler, Benjamin C.; Balabanov, Nikolai B.; Peterson, Kirk A.; Journal of Physical Chemistry A; vol. 109; nb. 45; (2005); p. 10363 - 10372 ; (from Gmelin), View in Reaxys

Dissociation energy, bonding energy

Shepler, Benjamin C.; Balabanov, Nikolai B.; Peterson, Kirk A.; Journal of Physical Chemistry A; vol. 109; nb. 45; (2005); p. 10363 - 10372 ; (from Gmelin), View in Reaxys

Relativistic calcns.

Total energy; Equi- further quantum librium internuclear chemical calcns. distance Atom distances, angles; Dissociation energy, bonding energy; Molecular orbitals; Polarizability, polarizability derivatives; Population analysis, charge distribution

Lee, Sang Yeon; Journal of Physical Chemistry A; vol. 108; nb. 48; (2004); p. 10754 - 10761 ; (from Gmelin), View in Reaxys

Ab initio calcns. Poleshchuk; Kalinina; Legon; Russian Journal of Coordination Chemistry/Koordinatsionnaya (LCAO, GO SCF, Khimiya; vol. 29; nb. 1; (2003); p. 60 - 65 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Atom distances, an- further quantum gles; Atomization chemical calcns. energy

Feller, David; Peterson, Kirk A.; De Jong, Wibe A.; Dixon, David A.; Journal of Chemical Physics; vol. 118; nb. 8; (2003); p. 3510 - 3522 ; (from Gmelin), View in Reaxys

Equilibrium internuclear distance; Vibrational constants; Dipole moment, dipole moment derivative

Relativistic calcns.

Fossgaard; Gropen; Valero, M. Corral; Saue; Journal of Chemical Physics; vol. 118; nb. 23; (2003); p. 10418 - 10430 ; (from Gmelin), View in Reaxys

Equilibrium internuclear distance; Vibrational constants; Dipole moment, dipole moment derivative

Ab initio calcns. Fossgaard; Gropen; Valero, M. Corral; Saue; Journal of Chemical Physics; vol. 118; nb. 23; (LCAO, GO SCF, (2003); p. 10418 - 10430 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Fine/ hyper fine coupling constants; Atom distances, angles

Ab initio calcns. Bryce, David L.; Wasylishen, Roderick E.; Autschbach, Jochen; Ziegler, Tom; Journal of the (LCAO, GO SCF, American Chemical Society; vol. 124; nb. 17; (2002); p. 4894 - 4900 ; (from Gmelin), DIM, SAMO, X-al- View in Reaxys pha, Hartree-Fock)

Atomization energy further quantum chemical calcns.

Lazarou, Yannis G.; Papadimitriou, Vassileios C.; Prosmitis, Alexandros V.; Papagiannakopoulos, Panos; Journal of Physical Chemistry A; vol. 106; nb. 47; (2002); p. 11502 - 11517 ; (from Gmelin), View in Reaxys

Fine/ hyper fine coupling constants

Malkin, Irina; Malkina, Olga L.; Malkin, Vladimir G.; Chemical Physics Letters; vol. 361; nb. 3-4; (2002); p. 231 - 236, View in Reaxys; Western, C. M.; Barney, W. S.; Clement, S. G.; Slotterback, T. J.; Janda, K. C.; Zeitschrift fuer Physik D: Atoms, Molecules and Clusters; vol. 36; (1996); p. 273 - 284 ; (from Gmelin), View in Reaxys

Ab initio calcns. (LCAO, GO SCF, DIM, SAMO, X-alpha, Hartree-Fock)

Atom distances, an- Electron correlation Lazarou, Yannis G.; Prosmitis, Alexandros V.; Papadimitriou, Vassileios C.; Papagiannakogles; Vibrational and CI calcn. poulos, Panos; Journal of Physical Chemistry A; vol. 105; nb. 27; (2001); p. 6729 - 6742 ; (from constants Gmelin), View in Reaxys Atom distances, angles; Vibrational constants; Dissociation energy, bonding energy

Ab initio calcns. Martin, Jan M. L.; Sundermann, Andreas; Journal of Chemical Physics; vol. 114; nb. 8; (LCAO, GO SCF, (2001); p. 3408 - 3420 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

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Potential energy function, potential curve; Rotationalvibrational constants

Other semi-empirical calcns. (Hueckel, PPP)

Von Szentpaly, Laszlo; Gardner, Devon O. Niel; Journal of Physical Chemistry A; vol. 105; nb. 41; (2001); p. 9467 - 9477 ; (from Gmelin), View in Reaxys

Atom distances, an- Electron correlation Grochala; Hoffmann; New Journal of Chemistry; vol. 25; nb. 1; (2001); p. 108 - 115 ; (from gles; Fine/ hyper and CI calcn. Gmelin), View in Reaxys fine coupling constants Dissociation energy, bonding energy

Ab initio calcns. (LCAO, GO SCF, DIM, SAMO, X-alpha, Hartree-Fock)

Gazquez, Jose L.; Journal of Physical Chemistry A; vol. 101; nb. 49; (1997); p. 9464 - 9469, View in Reaxys; Lazarou, Yannis G.; Prosmitis, Alexandros V.; Papadimitriou, Vassileios C.; Papagiannakopoulos, Panos; Journal of Physical Chemistry A; vol. 105; nb. 27; (2001); p. 6729 6742 ; (from Gmelin), View in Reaxys

Wave function; Fine/ hyper fine coupling constants; Excited states

Valence bond calcns.

Barney, William S.; Western, Colin M.; Janda, Kenneth C.; Journal of Chemical Physics; vol. 113; nb. 17; (2000); p. 7211 - 7223 ; (from Gmelin), View in Reaxys

NQR quadrupole splitting

Ab initio calcns. (LCAO, GO SCF, DIM, SAMO, X-alpha, Hartree-Fock)

Van Lenthe, Erik; Baerends, Evert Jan; Journal of Chemical Physics; vol. 112; nb. 19; (2000); p. 8279 - 8292, View in Reaxys; Poleshchuk; Yakimov; Latoshinska; Nogai; Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya; vol. 26; nb. 11; (2000); p. 773 - 783 ; (from Gmelin), View in Reaxys

Force constant

Ab initio calcns. Ohwada, Ken; Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy; vol. 56; (LCAO, GO SCF, nb. 4; (2000); p. 629 - 636, View in Reaxys; Li, Jun; Irle, Stephan; Eugen Schwarz; Inorganic DIM, SAMO, X-al- Chemistry; vol. 35; nb. 1; (1996); p. 100 - 109 ; (from Gmelin), View in Reaxys pha, Hartree-Fock)

Dipole moment, di- further quantum pole moment deriv- chemical calcns. ative; Equilibrium internuclear distance

Zaitsevskii; Teichteil; Vigue; Bazalgette; Chemical Physics Letters; vol. 307; nb. 3-4; (1999); p. 277 - 282 ; (from Gmelin), View in Reaxys

Dissociation enerOther semi-empirigy, bonding energy; cal calcns. (HueckPotential energy el, PPP) function, potential curve

Niel Gardner, Devon O.; Von Szentpaly, Laszlo; Journal of Physical Chemistry A; vol. 103; nb. 46; (1999); p. 9313 - 9322 ; (from Gmelin), View in Reaxys

Excited states; Di- Electron correlation Yabushita, Satoshi; Journal of Molecular Structure: THEOCHEM; vol. 461-462; (1999); p. 523 pole moment, diand CI calcn. 532 ; (from Gmelin), View in Reaxys pole moment derivative; Potential energy function, potential curve; Oscillator strength, transition probability Ionization potential, orbital energy; NQR quadrupole splitting

Semi-empirical NDO calcns. (CNDO, INDO, MINDO, PCILO)

Poleshchuk; Latoshinska; Koput; Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya; vol. 24; nb. 1; (1998); p. 67 - 71 ; (from Gmelin), View in Reaxys

Ionization potential, Electron correlation Poleshchuk; Latoshinska; Koput; Russian Journal of Coordination Chemistry/Koordinatsionorbital energy; and CI calcn. naya Khimiya; vol. 24; nb. 1; (1998); p. 67 - 71 ; (from Gmelin), View in Reaxys NQR quadrupole splitting Ionization potential, orbital energy; NQR quadrupole splitting; Electronic energy levels

Ab initio calcns. Poleshchuk; Latoshinska; Koput; Russian Journal of Coordination Chemistry/Koordinatsion(LCAO, GO SCF, naya Khimiya; vol. 24; nb. 1; (1998); p. 67 - 71 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Atom distances, an- Ab initio calcns. Salai Cheettu Ammal; Ananthavel; Venuvanalingam; Hegde; Journal of Physical Chemistry A; gles; Molecular or- (LCAO, GO SCF, vol. 102; nb. 3; (1998); p. 532 - 536 ; (from Gmelin), View in Reaxys bitals DIM, SAMO, X-alpha, Hartree-Fock)

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Atom distances, an- Electron correlation Salai Cheettu Ammal; Ananthavel; Venuvanalingam; Hegde; Journal of Physical Chemistry A; gles; Molecular or- and CI calcn. vol. 102; nb. 3; (1998); p. 532 - 536 ; (from Gmelin), View in Reaxys bitals Vibrational constants

further quantum chemical calcns.

Seong, Jeonghee; Sun, Hosung; Ratner, Mark A.; Schatz, George C.; Gerber; Journal of Physical Chemistry A; vol. 102; nb. 47; (1998); p. 9345 - 9352 ; (from Gmelin), View in Reaxys

Atom distances, an- Ab initio calcns. Decker, Stephen A.; Klobukowski, Mariusz; Sakai, Yoshiko; Miyoshi, Eisaku; Journal of Mogles; Vibrational (LCAO, GO SCF, lecular Structure: THEOCHEM; vol. 451; nb. 1-2; (1998); p. 215 - 226 ; (from Gmelin), constants DIM, SAMO, X-al- View in Reaxys pha, Hartree-Fock) Atom distances, an- Electron correlation Decker, Stephen A.; Klobukowski, Mariusz; Sakai, Yoshiko; Miyoshi, Eisaku; Journal of Mogles; Vibrational and CI calcn. lecular Structure: THEOCHEM; vol. 451; nb. 1-2; (1998); p. 215 - 226 ; (from Gmelin), constants; CorrelaView in Reaxys tion energy Atom distances, an- Relativistic calcns. gles; Vibrational constants; Dissociation energy, bonding energy; Dipole moment, dipole moment derivative; Polarizability, polarizability derivatives Atom distances, angles; Vibrational constants; Dissociation energy, bonding energy; Dipole moment, dipole moment derivative; Polarizability, polarizability derivatives

De Jong; Styszynski; Visscher; Nieuwpoort; Journal of Chemical Physics; vol. 108; nb. 13; (1998); p. 5177 - 5184 ; (from Gmelin), View in Reaxys

Ab initio calcns. De Jong; Styszynski; Visscher; Nieuwpoort; Journal of Chemical Physics; vol. 108; nb. 13; (LCAO, GO SCF, (1998); p. 5177 - 5184 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Atom distances, an- Electron correlation De Jong; Styszynski; Visscher; Nieuwpoort; Journal of Chemical Physics; vol. 108; nb. 13; gles; Vibrational and CI calcn. (1998); p. 5177 - 5184 ; (from Gmelin), View in Reaxys constants; Dissociation energy, bonding energy; Dipole moment, dipole moment derivative; Polarizability, polarizability derivatives Polarizability, polarizability derivatives

Relativistic calcns.

Polarizability, polarizability derivatives

Electron correlation De Jong; Styszynski; Visscher; Nieuwpoort; Journal of Chemical Physics; vol. 108; nb. 13; and CI calcn. (1998); p. 5177 - 5184 ; (from Gmelin), View in Reaxys

Total energy

Electron correlation Ogawa, Yasushi; Takahashi, Ohgi; Kikuchi, Osamu; Journal of Molecular Structure: THEOand CI calcn. CHEM; vol. 429; nb. 1-3; (1998); p. 187 - 196 ; (from Gmelin), View in Reaxys

De Jong; Styszynski; Visscher; Nieuwpoort; Journal of Chemical Physics; vol. 108; nb. 13; (1998); p. 5177 - 5184 ; (from Gmelin), View in Reaxys

Atom distances, an- Electron correlation Zhang, Yong; Zhao, Cun-Yuan; You, Xiao-Zeng; Journal of Physical Chemistry A; vol. 101; nb. gles; Dipole moand CI calcn. 15; (1997); p. 2879 - 2885 ; (from Gmelin), View in Reaxys ment, dipole moment derivative Atom distances, an- Ab initio calcns. gles; Dipole mo(LCAO, GO SCF, ment, dipole mo-

Zhang, Yong; Zhao, Cun-Yuan; You, Xiao-Zeng; Journal of Physical Chemistry A; vol. 101; nb. 15; (1997); p. 2879 - 2885 ; (from Gmelin), View in Reaxys

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ment derivative; To- DIM, SAMO, X-altal energy pha, Hartree-Fock) Ionization potential, Ab initio calcns. Ananthavel, Sundaravel P.; Jayaram; Hegde, Manjanath S.; Journal of the Chemical Society orbital energy (LCAO, GO SCF, Faraday Transactions; vol. 92; nb. 10; (1996); p. 1677 - 1679 ; (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock) Equilibrium internuclear distance

Electron correlation Koseki, Shiro; Gordon, Mark S.; Schmidt, Michael W.; Matsunaga, Nikita; Journal of Physiand CI calcn. cal Chemistry; vol. 99; nb. 34; (1995); p. 12764 - 12772 ; (from Gmelin), View in Reaxys

Dissociation energy, bonding energy

Semi-empirical NDO calcns. (CNDO, INDO, MINDO, PCILO)

Dipole moment, di- further quantum pole moment deriv- chemical calcns. ative

Maksic, Z. B.; Kovacek, D.; Kovacevic, K.; Korenic, D.; Journal of Molecular Structure; vol. 304; (1994); p. 163 - 172 ; (from Gmelin), View in Reaxys

Perera, S. Ajith; Bartlett, Rodney J.; Chemical Physics Letters; vol. 216; (1993); p. 606 - 612 ; (from Gmelin), View in Reaxys

Dipole moment, di- Electron correlation Perera, S. Ajith; Bartlett, Rodney J.; Chemical Physics Letters; vol. 216; (1993); p. 606 - 612 ; pole moment deriv- and CI calcn. (from Gmelin), View in Reaxys ative Equilibrium interValence bond nuclear distance; calcns. Dissociation energy, bonding energy; Vibrational constants

Dotelli, Giovanni; Lombardi, Erminio; Jansen, Laurens; Journal of Molecular Structure; vol. 279; (1993); p. 85 - 92 ; (from Gmelin), View in Reaxys

Potential energy function, potential curve; Transition energies

Electron correlation Tonokura, Kenichi; Matsumi, Yutaka; Kawasaki, Masahiro; Kim, Hong Lae; Yabushita, Saand CI calcn. toshi; et al.; Journal of Chemical Physics; vol. 99; nb. 5; (1993); p. 3461 - 3467 ; (from Gmelin), View in Reaxys

Dipole moment, dipole moment derivative; Quadrupole moment

Ab initio calcns. Sadlej, Andrzej J.; Journal of Chemical Physics; vol. 96; nb. 3; (1992); p. 2048 - 2053 ; (from (LCAO, GO SCF, Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Dipole moment, di- further quantum pole moment deriv- chemical calcns. ative; Quadrupole moment

Sadlej, Andrzej J.; Journal of Chemical Physics; vol. 96; nb. 3; (1992); p. 2048 - 2053 ; (from Gmelin), View in Reaxys

Equilibrium internuclear distance; Atomization energy; Ionization potential, orbital energy

Semi-empirical NDO calcns. (CNDO, INDO, MINDO, PCILO)

Wu, G. S.; Ma, H.; Lin, S. H.; Journal of Chemical Physics; vol. 96; nb. 6; (1992); p. 4518 4525 ; (from Gmelin), View in Reaxys

Dissociation energy, bonding energy

Valence bond calcns.

Terent'ev, V. A.; Journal of Structural Chemistry; vol. 33; (1992); p. 738 - 741; Zhurnal Strukturnoi Khimii; vol. 33; (1992); p. 137 - 140 ; (from Gmelin), View in Reaxys

Electronegativity

Ab initio calcns. Komorowski, Ludwik; Lipinski, Jozef; Chemical Physics; vol. 157; (1991); p. 45 - 60 ; (from (LCAO, GO SCF, Gmelin), View in Reaxys DIM, SAMO, X-alpha, Hartree-Fock)

Dissociation energy, bonding energy; Molecular orbitals; Ionization potential, orbital energy; Population analysis, charge distribution

Semi-empirical NDO calcns. (CNDO, INDO, MINDO, PCILO)

Population analysis, Other semi-empiricharge distribution; cal calcns. (HueckIonization potential, el, PPP) orbital energy; Quadrupole moment; Electric field

Dorfma, Ya. A.; Aleshkova, M. M.; Doroshkevich, D. M.; Zil'berberg, I. L.; Russian Journal of Inorganic Chemistry (Translation of Zhurnal Neorganicheskoi Khimii); vol. 33; (1988); p. 782 784; Zhurnal Neorganicheskoi Khimii; vol. 33; (1988); p. 1382 - 1386 ; (from Gmelin), View in Reaxys

Bowmaker, Graham A.; Boyd, Peter D. W.; Journal of Molecular Structure; vol. 150; (1987); p. 327 - 344 ; (from Gmelin), View in Reaxys

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gradient; NQR quadrupole splitting Dipole moment, di- Other semi-empiripole moment deriv- cal calcns. (Hueckative; Excited states el, PPP)

Bowmaker, Graham A.; Boyd, Peter D. W.; Journal of Molecular Structure; vol. 150; (1987); p. 327 - 344 ; (from Gmelin), View in Reaxys

Dissociation enerRelativistic calcns. gy, bonding energy; Molecular orbitals; Equilibrium internuclear distance; UV/VIS wave lengths; Potential energy function, potential curve

Balasubramanian, K.; Chemical Physics; vol. 95; (1985); p. 225 - 234 ; (from Gmelin), View in Reaxys

Equilibrium interRelativistic calcns. nuclear distance; Dissociation energy, bonding energy; Vibrational constants; Potential energy function, potential curve; Excited states

Balasubramanian, K.; Journal of Molecular Spectroscopy; vol. 110; (1985); p. 339 - 346 ; (from Gmelin), View in Reaxys

Ionization potential, Relativistic calcns. orbital energy

Balasubramanian, K.; Chemical Physics; vol. 95; (1985); p. 225 - 234, View in Reaxys; Dyke, J. M.; Josland, G. D.; Snijders, J. G.; Boerrigter, P. M.; Chemical Physics; vol. 91; (1984); p. 419 - 424 ; (from Gmelin), View in Reaxys

Atom distances, an- Ab initio calcns. Pietro, William J.; Blurock, Edward S.; Hout, Robert F. Jr.; Hehre, Warren J.; DeFrees, gles; Total energy (LCAO, GO SCF, Douglas J.; Stewart, Robert F.; Inorganic Chemistry; vol. 20; (1981); p. 3650 - 3654 ; (from DIM, SAMO, X-al- Gmelin), View in Reaxys pha, Hartree-Fock) Dissociation energy, bonding energy

further quantum chemical calcns.

Didyk, Yu. K.; Astaf'eva, E. M.; Journal of General Chemistry USSR (English Translation); vol. 50; (1980); p. 185 - 189; Zhurnal Obshchei Khimii; vol. 50; (1980); p. 241 - 245 ; (from Gmelin), View in Reaxys

Medchem (2) 1 of 2

Bioassay Category

Toxicity/Safety Pharmacology

Bioassay Details

Lowest lethal dose against rat upon topical application

Biological Species/NCBI ID

rat

Substance RN

3902972View in Reaxys

Qualitative Results

500

Measurement Parameter

LDLo

Unit

mg/kg

Measurement Object

Lethal dose

Quantitative value

500

Kodak Company Reports, 1971, 21; vol. 21; (1971), View in Reaxys 2 of 2

Bioassay Category

Toxicity/Safety Pharmacology

Bioassay Details

Lowest lethal dose against rat upon oral administration

Biological Species/NCBI ID

rat

Substance RN

3902972View in Reaxys

Substance Route of Adm.

oral administration

Qualitative Results

Measurement Parameter

LDLo

Unit

mg/kg

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Measurement Object

Lowest lethal dose

Quantitative value

Kodak Company Reports, 1971, 21; vol. 21; (1971), View in Reaxys

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