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2018-06-12 19h:51m:10s (UTC)
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Reaxys ID 2040351 View in Reaxys
1/1 CAS Registry Number: 13616-82-5 Chemical Name: 2,4-dimethyl-thiophenol; 4-methyl-2-methylthiophenol; 2,4 -dimethylbenzenethiol; 2,4-dimethyl-benzenethiol; 2,4-dimethylbenzenethiol; 2,4-dimethyl thiophenol; 2,4-dimethylthiophenol, Linear Structure Formula: HSC6H3(CH3)2 Molecular Formula: C8H10S Molecular Weight: 138.233 Type of Substance: isocyclic InChI Key: AMNLXDDJGGTIPL-UHFFFAOYSA-N Note:
HS
Substance Label (34) Label References 1
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2e
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2a
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A
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VA
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4
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V
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2n
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1e
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2,4-DMTP
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2c
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2k
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Table 2, entry 3, prod.
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4e
Faber, Wijnand S.; Kok, Johan; De Lange, Ben; Feringa, Ben L.; Tetrahedron; vol. 50; nb. 16; (1994); p. 4775 4794, View in Reaxys
1d
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76
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9
Baliah; Uma; Indian Journal of Chemistry; vol. 10; (1972); p. 395,396-398, View in Reaxys
p. 4
Patent; Lilly, Eli, and Co.; FR1481052; (1967) French; Chem.Abstr.; vol. 69; nb. 18840; (1968), View in Reaxys
VII
Gol'dfarb et al.; Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation); (1966); p. 1371,1373; Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya; (1966); p. 1432, View in Reaxys
Tab. II, No. 9
Godt,H.C.; Wann,R.E.; Journal of Organic Chemistry; vol. 26; (1961); p. 4047 - 4051, View in Reaxys
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Patent-Specific Data (6) Location in Patent References Patent; Qufu Normal University; Wang Hua; Wei Wei; Zhu Minghui; Cui Huanhuan; Wang Leilei; (14 pag.); CN107033106; (2017); (A) Chinese, View in Reaxys Patent; The Chinese People's Liberation Army 63975 Unit; Xiao Junhua; Bi Xiaojing; Li Junchen; Wang Hongmei; (13 pag.); CN104844648; (2017); (B) Chinese, View in Reaxys Page/Page column
Patent; LEK Pharmaceuticals d.d.; The designation of the inventor has not yet been filed; EP2878596; (2015); (A1) English, View in Reaxys; Patent; LEK Pharmaceuticals d.d.; The designation of the inventor has not yet been filed; EP2894154; (2015); (A1) English, View in Reaxys Patent; LEK PHARMACEUTICALS D.D.; ZUPANCIC, Borut; WO2014/161976; (2014); (A1) English, View in Reaxys Patent; H. LUNDBECK A/S; WO2007/144005; (2007); (A1) English, View in Reaxys
Claim
Patent; Cavalier Discovery; US2003/82101; (2003); (A1) English, View in Reaxys; Patent; Zambon Group S.p.A.; US5198557; (1993); (A) English, View in Reaxys
Druglikeness (1) 1 of 1
LogP
3.063
H Bond Donors
0
H Bond Acceptors
0
Rotatable Bonds
0
TPSA
38.8
Lipinski Number
4
Veber Number
2
Boiling Point (12) Boiling Point [°C]
Pressure (Boiling Point) [Torr]
Comment (Boiling Point)
207 - 209
References Patil, Yogesh; Shingare, Ramesh; Chakraborty, Shakti; Borkute, Rachana; Sarkar, Dhiman; Madje, Balaji; Journal of Chemical Sciences; vol. 130; nb. 3; (2018); Art.No: 22, View in Reaxys
84.5 - 86
10
Faber, Wijnand S.; Kok, Johan; De Lange, Ben; Feringa, Ben L.; Tetrahedron; vol. 50; nb. 16; (1994); p. 4775 - 4794, View in Reaxys
74 - 76
4
Oae, Shigeru; Togo, Hideo; Bulletin of the Chemical Society of Japan; vol. 56; nb. 12; (1983); p. 3802 - 3812, View in Reaxys
212
Baliah; Srinivasan; Indian Journal of Chemistry; vol. 9; (1971); p. 215, View in Reaxys
90 - 91
13
Morizur; Bulletin de la Societe Chimique de France; (1964); p. 1331,1336, View in Reaxys; Morizur; Pallaud; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences; vol. 253; (1961); p. 494, View in Reaxys
107
22
Almasi et al.; Acad. Repub. Pop. Rom., Fil. Cluj, Stud. Cercet. Chim.; vol. 12; nb. 1; (1961); p. 165,166-167, View in Reaxys
80.5
9
Godt,H.C.; Wann,R.E.; Journal of Organic Chemistry; vol. 26; (1961); p. 4047 - 4051, View in Reaxys
93
12
Uhlenbroek,J.H.; Recueil des Travaux Chimiques des Pays-Bas; vol. 80; (1961); p. 1057 - 1065, View in Reaxys
127
50
Bartkus et al.; Journal of Organic Chemistry; vol. 22; (1957); p. 1185, View in Reaxys
92 - 94
15
Truce; Norman; Journal of the American Chemical Society; vol. 75; (1953); p. 6023, View in Reaxys
212 - 214 207 - 208
Ruhemann; Chemische Berichte; vol. 46; (1913); p. 3393, View in Reaxys fluessig.
Gattermann; Chemische Berichte; vol. 32; (1899); p. 1156, View in Reaxys
Refractive Index (2)
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Refractive Index
Wavelength (ReTemperature (Refractive Index) [nm] fractive Index) [°C]
References
1.5654
589
30
Baliah; Srinivasan; Indian Journal of Chemistry; vol. 9; (1971); p. 215, View in Reaxys
1.571
589
20
Almasi et al.; Acad. Repub. Pop. Rom., Fil. Cluj, Stud. Cercet. Chim.; vol. 12; nb. 1; (1961); p. 165,166-167, View in Reaxys
Density (2) 1 of 2
Density [g·cm-3]
1.024
Reference Temperature [°C]
4
Measurement Temperature 30 [°C] Baliah; Srinivasan; Indian Journal of Chemistry; vol. 9; (1971); p. 215, View in Reaxys 2 of 2
Density [g·cm-3]
1.027
Reference Temperature [°C]
4
Measurement Temperature 20 [°C] Almasi et al.; Acad. Repub. Pop. Rom., Fil. Cluj, Stud. Cercet. Chim.; vol. 12; nb. 1; (1961); p. 165,166-167, View in Reaxys Crystal Property Description (2) Colour & Other Location Properties yellow colourless
References Patil, Yogesh; Shingare, Ramesh; Chakraborty, Shakti; Borkute, Rachana; Sarkar, Dhiman; Madje, Balaji; Journal of Chemical Sciences; vol. 130; nb. 3; (2018); Art.No: 22, View in Reaxys
supporting informa- Komeyama, Kimihiro; Aihara, Kiyoto; Kashihara, Tetsuya; Takaki, Ken; Chemistry Letters; tion vol. 40; nb. 11; (2011); p. 1254 - 1256, View in Reaxys
Electrical Moment (1) 1 of 1
Description (Electrical Moment)
Dipole moment
Comment (Electrical Moment)
μ
Baliah; Uma; Indian Journal of Chemistry; vol. 10; (1972); p. 395,396-398, View in Reaxys Further Information (1) Description (FurReferences ther Information) Further information Gol'dfarb et al.; Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation); (1966); p. 1371,1373; Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya; (1966); p. 1432, View in Reaxys Magnetic Susceptibility (1) References Baliah; Srinivasan; Indian Journal of Chemistry; vol. 9; (1971); p. 215, View in Reaxys NMR Spectroscopy (6) 1 of 6
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Patil, Yogesh; Shingare, Ramesh; Chakraborty, Shakti; Borkute, Rachana; Sarkar, Dhiman; Madje, Balaji; Journal of Chemical Sciences; vol. 130; nb. 3; (2018); Art.No: 22, View in Reaxys 2 of 6
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
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Solvents (NMR Spectroscopy)
chloroform-d1
Patil, Yogesh; Shingare, Ramesh; Chakraborty, Shakti; Borkute, Rachana; Sarkar, Dhiman; Madje, Balaji; Journal of Chemical Sciences; vol. 130; nb. 3; (2018); Art.No: 22, View in Reaxys 3 of 6
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 500 scopy) [MHz] Location
supporting information
Komeyama, Kimihiro; Aihara, Kiyoto; Kashihara, Tetsuya; Takaki, Ken; Chemistry Letters; vol. 40; nb. 11; (2011); p. 1254 - 1256, View in Reaxys 4 of 6
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 125 scopy) [MHz] Location
supporting information
Komeyama, Kimihiro; Aihara, Kiyoto; Kashihara, Tetsuya; Takaki, Ken; Chemistry Letters; vol. 40; nb. 11; (2011); p. 1254 - 1256, View in Reaxys 5 of 6
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
Faber, Wijnand S.; Kok, Johan; De Lange, Ben; Feringa, Ben L.; Tetrahedron; vol. 50; nb. 16; (1994); p. 4775 - 4794, View in Reaxys 6 of 6
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CCl4
Oae, Shigeru; Togo, Hideo; Bulletin of the Chemical Society of Japan; vol. 56; nb. 12; (1983); p. 3802 - 3812, View in Reaxys IR Spectroscopy (1) 1 of 1
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
neat liquid
Patil, Yogesh; Shingare, Ramesh; Chakraborty, Shakti; Borkute, Rachana; Sarkar, Dhiman; Madje, Balaji; Journal of Chemical Sciences; vol. 130; nb. 3; (2018); Art.No: 22, View in Reaxys Mass Spectrometry (2) Description (Mass Location Spectrometry) electron impact (EI); liquid chromatography mass
References Patil, Yogesh; Shingare, Ramesh; Chakraborty, Shakti; Borkute, Rachana; Sarkar, Dhiman; Madje, Balaji; Journal of Chemical Sciences; vol. 130; nb. 3; (2018); Art.No: 22, View in Reaxys
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spectrometry (LCMS); spectrum EI (Electron impact); Spectrum
supporting informa- Komeyama, Kimihiro; Aihara, Kiyoto; Kashihara, Tetsuya; Takaki, Ken; Chemistry Letters; tion vol. 40; nb. 11; (2011); p. 1254 - 1256, View in Reaxys
Fluorescence Spectroscopy (4) Description (Fluo- Solvent (Fluoresrescence Spectrocence Spectroscoscopy) py)
Comment (Fluores- References cence Spectroscopy)
Fluorescence lifetime
ambient temperature. Object(s) of Study: solvent dependence
Riyad, Yasser M.; Naumov, Sergej; Hermann, Ralf; Brede, Ortwin; Physical Chemistry Chemical Physics; vol. 8; nb. 14; (2006); p. 1697 1706, View in Reaxys
Fluorescence quantum yield
ambient temperature. Object(s) of Study: solvent dependence
Riyad, Yasser M.; Naumov, Sergej; Hermann, Ralf; Brede, Ortwin; Physical Chemistry Chemical Physics; vol. 8; nb. 14; (2006); p. 1697 1706, View in Reaxys
Maxima
ethanol
ambient temperature
Riyad, Yasser M.; Naumov, Sergej; Hermann, Ralf; Brede, Ortwin; Physical Chemistry Chemical Physics; vol. 8; nb. 14; (2006); p. 1697 1706, View in Reaxys
Maxima
acetonitrile
ambient temperature
Riyad, Yasser M.; Naumov, Sergej; Hermann, Ralf; Brede, Ortwin; Physical Chemistry Chemical Physics; vol. 8; nb. 14; (2006); p. 1697 1706, View in Reaxys
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