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9 substances in Reaxys
2018-05-23 21h:29m:28s (UTC)
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Reaxys ID 4183087 View in Reaxys
1/9 CAS Registry Number: 83705-50-4 Linear Structure Formula: C9H10NO2 (1-) Molecular Formula: C9H10NO2 Molecular Weight: 164.184 Type of Substance: isocyclic InChI Key: SSDVCDBQLUDENO-UHFFFAOYSA-N Note:
O N C–
O
Substance Label (1) Label References 2b
Luening, Ulrich; Schillinger, Fritz; Chemische Berichte; vol. 123; nb. 10; (1990); p. 2073 - 2075, View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.854
H Bond Donors
0
H Bond Acceptors
0
Rotatable Bonds
3
TPSA
45.82
Lipinski Number
4
Veber Number
2
Reaxys ID 1947594 View in Reaxys
2/9 CAS Registry Number: 17322-34-8 Chemical Name: (2-nitropropyl)benzene; (2-nitropropane-1-yl)benzene; (2-nitropropan-1-yl)benzene; β-nitropropylbenzene; 1-(2-nitropropyl)benzene; 2-nitro-1-phenyl-propane; 1-phenyl-2-nitropropane Linear Structure Formula: C9H11NO2 Molecular Formula: C9H11NO2 Molecular Weight: 165.192 Type of Substance: isocyclic InChI Key: OQBJLKIDAPUHSY-UHFFFAOYSA-N Note:
O N O
Substance Label (22) Label References 1
Nakamura, Satoshi; Uchiyama, Masanobu; Ohwada, Tomohiko; Journal of the American Chemical Society; vol. 125; nb. 18; (2003); p. 5282 - 5283, View in Reaxys; Nakamura, Satoshi; Sugimoto, Hiromichi; Ohwada, Tomohiko; Journal of the American Chemical Society; vol. 129; nb. 6; (2007); p. 1724 - 1732, View in Reaxys; Rauser, Marian; Ascheberg, Christoph; Niggemann, Meike; Chemistry - A European Journal; vol. 24; nb. 16; (2018); p. 3970 - 3974, View in Reaxys
14b
Pei, Xiao-Qiong; Xu, Meng-Yu; Wu, Zhong-Liu; Journal of Molecular Catalysis B: Enzymatic; vol. 123; (2016); p. 91 - 99, View in Reaxys
6e
Yang, Zehua; Wei, Xuan; Liu, Delong; Liu, Yangang; Sugiya, Masashi; Imamoto, Tsuneo; Zhang, Wanbin; Journal of Organometallic Chemistry; vol. 791; (2015); p. 41 - 45, View in Reaxys
1f
Dey, Chandan; Lindstedt, Erik; Olofsson, Berit; Organic Letters; vol. 17; nb. 18; (2015); p. 4554 - 4557, View in Reaxys
2a
Kawai, Yasushi; Inaba, Yoshikazu; Tokitoh, Norihiro; Tetrahedron Asymmetry; vol. 12; nb. 2; (2001); p. 309 - 318, View in Reaxys; Pradhan, Prasun K.; Dey, Sumit; Jaisankar, Parasuraman; Giri, Venkatachalam S.; Synthetic Communications; vol. 35; nb. 7; (2005); p. 913 - 922, View in Reaxys; Li, Shengkun; Huang, Kexuan; Zhang, Xumu; Chemical Communications; vol. 50; nb. 64; (2014); p. 8878 - 8881, View in Reaxys
48'
He, Qi; Xu, Zhihong; Jiang, Dehong; Ai, Wensi; Shi, Ronghua; Qian, Shan; Wang, Zhouyu; RSC Advances; vol. 4; nb. 17; (2014); p. 8671 - 8674, View in Reaxys
7z
Sukhorukov, Alexey Yu.; Kapatsyna, Maria A.; Yi, Tammy Lim Ting; Park, Hyeong Ryool; Naumovich, Yana A.; Zhmurov, Petr A.; Khomutova, Yulia A.; Ioffe, Sema L.; Tartakovsky, Vladimir A.; European Journal of Organic Chemistry; vol. 2014; nb. 36; (2014); p. 8148 - 8159, View in Reaxys
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6k
Greb, Lutz; Daniliuc, Constantin-Gabriel; Bergander, Klaus; Paradies, Jan; Angewandte Chemie - International Edition; vol. 52; nb. 22; (2013); p. 5876 - 5879; Angew. Chem.; vol. 125; nb. 22; (2013); p. 5989 - 5992,4, View in Reaxys
11b
Mansell, David J.; Toogood, Helen S.; Waller, John; Hughes, John M.X.; Levy, Colin W.; Gardiner, John M.; Scrutton, Nigel S.; ACS Catalysis; vol. 3; nb. 3; (2013); p. 370 - 379, View in Reaxys
1b tab 1, entr.2
Bures, Jordi; Vilarrasa, Jaume; Tetrahedron Letters; vol. 49; nb. 3; (2008); p. 441 - 444, View in Reaxys
rac-4a
Fryszkowska, Anna; Fisher, Karl; Gardiner, John M.; Stephens, Gill M.; Journal of Organic Chemistry; vol. 73; nb. 11; (2008); p. 4295 - 4298, View in Reaxys
2g
Maki, Keisuke; Kanai, Motomu; Shibasaki, Masakatsu; Tetrahedron; vol. 63; nb. 20; (2007); p. 4250 - 4257, View in Reaxys
6
Merlino, Alicia; Boiani, Mariana; Cerecetto, Hugo; Gonzalez, Mercedes; Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy; vol. 67; nb. 2; (2007); p. 540 - 549, View in Reaxys
tab.1, entry 2, -NO2 Ankner, Tobias; Hilmersson, Goeran; Tetrahedron Letters; vol. 48; nb. 32; (2007); p. 5707 - 5710, View in Reaxys 6b
Bures, Jordi; Isart, Carles; Vilarrasa, Jaume; Organic Letters; vol. 9; nb. 22; (2007); p. 4635 - 4638, View in Reaxys
17a
Black, Phillip. J.; Cami-Kobeci, Gerta; Edwards, Michael G.; Slatford, Paul A.; Whittlesey, Michael K.; Williams, Jonathan M. J.; Organic and Biomolecular Chemistry; vol. 4; nb. 1; (2006); p. 116 - 125, View in Reaxys
ANC; R1=Bn, R2=H
Sukhorokov, Alexey Yu.; Bliznets, Igor V.; Lesiv, Alexey V.; Khomutova, Yulija A.; Strelenko, Yuriy A.; Ioffe, Sema L.; Synthesis; nb. 7; (2005); p. 1077 - 1082; Art.No: P14804SS, View in Reaxys
14
Barth, Michael; Shah, Syed Tasadaque Ali; Rademann, Joerg; Tetrahedron; vol. 60; nb. 39; (2004); p. 8703 - 8709, View in Reaxys
2
Li, Yanjun; Izumi, Taeko; Journal of the Chinese Chemical Society (Taipei, Taiwan); vol. 49; nb. 4; (2002); p. 505 508, View in Reaxys; Li, Yanjun; Izumi, Taeko; Journal of Chemical Research - Part S; nb. 3; (2003); p. 128 - 129, View in Reaxys
1e
Ogibin; Ilovaiskii; Merkulova; Terent'ev; Nikishin; Russian Chemical Bulletin; vol. 51; nb. 8; (2002); p. 1460 - 1465, View in Reaxys
3a
Hwu, Jih Ru; Tseng, Wen Nan; Patel, Himatkumar V.; Wong, Fong Fuh; Horng, Den-Nan; Liaw, Ben Ruey; Lung Ching, Lin; Journal of Organic Chemistry; vol. 64; nb. 7; (1999); p. 2211 - 2218, View in Reaxys
XVIII
Yusubov; Perederina; Kulmanakova; Filimonov; Chi, Ki-Whan; Russian Journal of Organic Chemistry; vol. 35; nb. 9; (1999); p. 1264 - 1272, View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.172
H Bond Donors
0
H Bond Acceptors
0
Rotatable Bonds
3
TPSA
45.82
Lipinski Number
4
Veber Number
2
Boiling Point (7) Boiling Point [°C]
Pressure (Boiling Point) [Torr]
References
103 - 104
4
Gilsdorf; Nord; Journal of the American Chemical Society; vol. 74; (1952); p. 1837,1841, View in Reaxys; Li, Yanjun; Izumi, Taeko; Journal of the Chinese Chemical Society (Taipei, Taiwan); vol. 49; nb. 4; (2002); p. 505 - 508, View in Reaxys
85
2
Chikashita, Hidenori; Nishida, Shuichi; Miyazaki, Makoto; Morita, Yasuhiro; Itoh, Kazuyoshi; Bulletin of the Chemical Society of Japan; vol. 60; nb. 2; (1987); p. 737 - 746, View in Reaxys
85 - 95
0.4
Nanjo,K.; Sekija,M.; Chemical and Pharmaceutical Bulletin; vol. 27; (1979); p. 198 - 203, View in Reaxys
74
0.3
Beckett; Jones; Journal of Pharmacy and Pharmacology; vol. 29; nb. 7; (1977); p. 416 - 421, View in Reaxys
67 - 69
0.2
Bachman,G.B.; Maleski,R.J.; Journal of Organic Chemistry; vol. 37; nb. 18; (1972); p. 2810 2814, View in Reaxys
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81.5 - 82
0.8
Shechter et al.; Journal of the American Chemical Society; vol. 78; (1956); p. 4984,4985, View in Reaxys
96
2
Kornblum et al.; Journal of the American Chemical Society; vol. 77; (1955); p. 5528,5529,5532,6269,6279, View in Reaxys
Refractive Index (4) Refractive Index Wavelength (ReTemperature (Refractive Index) [nm] fractive Index) [°C]
References
1.5167
589
20
Bachman,G.B.; Maleski,R.J.; Journal of Organic Chemistry; vol. 37; nb. 18; (1972); p. 2810 - 2814, View in Reaxys
1.5214
589
20
Shechter et al.; Journal of the American Chemical Society; vol. 78; (1956); p. 4984,4985, View in Reaxys
1.5159
589
20
Kornblum et al.; Journal of the American Chemical Society; vol. 77; (1955); p. 5528,5529,5532,6269,6279, View in Reaxys
1.52
589
20
Patent; Comm. Solv. Corp.; US2483201; (1945), View in Reaxys
Density (1) 1 of 1
Density [g·cm-3]
1.087
Reference Temperature [°C]
20
Measurement Temperature 20 [°C] Patent; Comm. Solv. Corp.; US2483201; (1945), View in Reaxys Crystal Property Description (4) Colour & Other References Properties yellow
Pei, Xiao-Qiong; Xu, Meng-Yu; Wu, Zhong-Liu; Journal of Molecular Catalysis B: Enzymatic; vol. 123; (2016); p. 91 - 99, View in Reaxys
colourless
Yang, Zehua; Wei, Xuan; Liu, Delong; Liu, Yangang; Sugiya, Masashi; Imamoto, Tsuneo; Zhang, Wanbin; Journal of Organometallic Chemistry; vol. 791; (2015); p. 41 - 45, View in Reaxys
yellow
Merlino, Alicia; Boiani, Mariana; Cerecetto, Hugo; Gonzalez, Mercedes; Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy; vol. 67; nb. 2; (2007); p. 540 - 549, View in Reaxys; Xiang, Jing; Sun, Er-Xiao; Lian, Chun-Xia; Yuan, Wei-Cheng; Zhu, Jin; Wang, Qiwei; Deng, Jingen; Tetrahedron; vol. 68; nb. 24; (2012); p. 4609 4620, View in Reaxys
colourless
Nguyen, Quynh Pham Bao; Kim, Jae Nyoung; Kim, Taek Hyeon; Tetrahedron; vol. 68; nb. 32; (2012); p. 6513 6516, View in Reaxys
Dissociation Exponent (1) 1 of 1
Dissociation Exponent (pK)
9.13
Temperature (Dissociation Exponent) [°C]
23
Solvent (Dissociation Exponent)
H2O; methanol
Method (Dissociation Exponent)
potentiometric
Type (Dissociation Exponent)
a1/apparent
Comment (Dissociation Exponent)
Ratio of solvents: 1:1
Bordwell,F.G. et al.; Journal of the American Chemical Society; vol. 92; nb. 20; (1970); p. 5926 - 5932, View in Reaxys Further Information (1) Description (FurReferences ther Information) Further information Nibbering; de Boer; Organic Mass Spectrometry; vol. 2; (1969); p. 157,161,164,169,173, View in Reaxys NMR Spectroscopy (23)
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1 of 23
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 600 scopy) [MHz] Pei, Xiao-Qiong; Xu, Meng-Yu; Wu, Zhong-Liu; Journal of Molecular Catalysis B: Enzymatic; vol. 123; (2016); p. 91 - 99, View in Reaxys 2 of 23
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 400 scopy) [MHz] Original Text (NMR Spec- 1H NMR (400 MHz, CDCl3) β 7.36-7.24 (m, 3H), 7.17 (d, J = 6.6 Hz, 2H), 4.78 (sextet, J = 6.7 Hz, troscopy) 1H), 3.33 (dd, J = 14.0, 7.5 Hz, 1H), 3.01 (dd, J = 14.0, 6.8 Hz, 1H), 1.55 (d, J = 6.7 Hz, 3H) Signals [ppm]
7.24 - 7.36; 7.17; 4.78; 3.33; 3.01; 1.55
Kind of signal
m, 3H; d, J = 6.6 Hz, 2H; sextet, J = 6.7 Hz, 1H; dd, J = 14.0, 7.5 Hz, 1H; dd, J = 14.0, 6.8 Hz, 1H; d, J = 6.7 Hz, 3H
Yang, Zehua; Wei, Xuan; Liu, Delong; Liu, Yangang; Sugiya, Masashi; Imamoto, Tsuneo; Zhang, Wanbin; Journal of Organometallic Chemistry; vol. 791; (2015); p. 41 - 45, View in Reaxys 3 of 23
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
1H
Coupling Nuclei
1H
Solvents (NMR Spectroscopy)
dichloromethane-d2
Temperature (NMR Spectroscopy) [°C]
24.84
Frequency (NMR Spectro- 300 scopy) [MHz] Location
supporting information
Greb, Lutz; Daniliuc, Constantin-Gabriel; Bergander, Klaus; Paradies, Jan; Angewandte Chemie - International Edition; vol. 52; nb. 22; (2013); p. 5876 - 5879; Angew. Chem.; vol. 125; nb. 22; (2013); p. 5989 - 5992,4, View in Reaxys 4 of 23
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Temperature (NMR Spectroscopy) [°C]
22.44
Frequency (NMR Spectro- 300.1 scopy) [MHz] Location
supporting information
Xiang, Jing; Sun, Er-Xiao; Lian, Chun-Xia; Yuan, Wei-Cheng; Zhu, Jin; Wang, Qiwei; Deng, Jingen; Tetrahedron; vol. 68; nb. 24; (2012); p. 4609 - 4620, View in Reaxys
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5 of 23
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Temperature (NMR Spectroscopy) [°C]
22.74
Frequency (NMR Spectro- 75.5 scopy) [MHz] Location
supporting information
Xiang, Jing; Sun, Er-Xiao; Lian, Chun-Xia; Yuan, Wei-Cheng; Zhu, Jin; Wang, Qiwei; Deng, Jingen; Tetrahedron; vol. 68; nb. 24; (2012); p. 4609 - 4620, View in Reaxys 6 of 23
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 300 scopy) [MHz] Location
supporting information
Nguyen, Quynh Pham Bao; Kim, Jae Nyoung; Kim, Taek Hyeon; Tetrahedron; vol. 68; nb. 32; (2012); p. 6513 - 6516, View in Reaxys 7 of 23
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 75 scopy) [MHz] Location
supporting information
Nguyen, Quynh Pham Bao; Kim, Jae Nyoung; Kim, Taek Hyeon; Tetrahedron; vol. 68; nb. 32; (2012); p. 6513 - 6516, View in Reaxys 8 of 23
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 300 scopy) [MHz] Tang, Yuanfu; Xiang, Jing; Cun, Linfeng; Wang, Yuqin; Zhu, Jin; Liao, Jian; Deng, Jingen; Tetrahedron Asymmetry; vol. 21; nb. 15; (2010); p. 1900 - 1905, View in Reaxys; Chauhan, Pankaj; Kaur, Kirandeep; Bala, Neeraj; Kumar, Vikas; Chimni, Swapandeep Singh; Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry; vol. 50; nb. 3; (2011); p. 304 - 309, View in Reaxys 9 of 23
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
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Frequency (NMR Spectro- 75 scopy) [MHz] Chauhan, Pankaj; Kaur, Kirandeep; Bala, Neeraj; Kumar, Vikas; Chimni, Swapandeep Singh; Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry; vol. 50; nb. 3; (2011); p. 304 - 309, View in Reaxys 10 of 23
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
deuteromethanol
Location
supporting information
Durchschein, Katharina; Ferreira-Da Silva, Bianca; Wallner, Silvia; MacHeroux, Peter; Kroutil, Wolfgang; Glueck, Silvia Maria; Faber, Kurt; Green Chemistry; vol. 12; nb. 4; (2010); p. 616 - 619, View in Reaxys 11 of 23
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
deuteromethanol
Location
supporting information
Durchschein, Katharina; Ferreira-Da Silva, Bianca; Wallner, Silvia; MacHeroux, Peter; Kroutil, Wolfgang; Glueck, Silvia Maria; Faber, Kurt; Green Chemistry; vol. 12; nb. 4; (2010); p. 616 - 619, View in Reaxys 12 of 23
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
Frequency (NMR Spectro- 400 scopy) [MHz] Merlino, Alicia; Boiani, Mariana; Cerecetto, Hugo; Gonzalez, Mercedes; Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy; vol. 67; nb. 2; (2007); p. 540 - 549, View in Reaxys 13 of 23
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
Temperature (NMR Spectroscopy) [°C]
25
Frequency (NMR Spectro- 300 scopy) [MHz] Black, Phillip. J.; Cami-Kobeci, Gerta; Edwards, Michael G.; Slatford, Paul A.; Whittlesey, Michael K.; Williams, Jonathan M. J.; Organic and Biomolecular Chemistry; vol. 4; nb. 1; (2006); p. 116 - 125, View in Reaxys 14 of 23
Nucleus (NMR Spectroscopy)
1H
Coupling Nuclei
1H
Solvents (NMR Spectroscopy)
CDCl3
Temperature (NMR Spectroscopy) [°C]
25
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Frequency (NMR Spectro- 300 scopy) [MHz] Black, Phillip. J.; Cami-Kobeci, Gerta; Edwards, Michael G.; Slatford, Paul A.; Whittlesey, Michael K.; Williams, Jonathan M. J.; Organic and Biomolecular Chemistry; vol. 4; nb. 1; (2006); p. 116 - 125, View in Reaxys 15 of 23
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
Frequency (NMR Spectro- 500 scopy) [MHz] Li, Yanjun; Izumi, Taeko; Journal of the Chinese Chemical Society (Taipei, Taiwan); vol. 49; nb. 4; (2002); p. 505 - 508, View in Reaxys; Li, Yanjun; Izumi, Taeko; Journal of Chemical Research - Part S; nb. 3; (2003); p. 128 - 129, View in Reaxys 16 of 23
Nucleus (NMR Spectroscopy)
1H
Coupling Nuclei
1H
Solvents (NMR Spectroscopy)
CDCl3
Frequency (NMR Spectro- 500 scopy) [MHz] Li, Yanjun; Izumi, Taeko; Journal of the Chinese Chemical Society (Taipei, Taiwan); vol. 49; nb. 4; (2002); p. 505 - 508, View in Reaxys; Li, Yanjun; Izumi, Taeko; Journal of Chemical Research - Part S; nb. 3; (2003); p. 128 - 129, View in Reaxys 17 of 23
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
Sinhababu, Achintya K.; Borchardt, Ronald T.; Tetrahedron Letters; vol. 24; nb. 3; (1983); p. 227 - 230, View in Reaxys; Bhattacharjya, Anup; Mukhopadhyay, Ranjan; Pakrashi, Satyesh C.; Synthesis; nb. 9; (1985); p. 886 - 887, View in Reaxys; FUJI, Masayuki; Bulletin of the Chemical Society of Japan; vol. 61; nb. 11; (1988); p. 4029 - 4036, View in Reaxys; Chikashita, Hidenori; Nishida, Shuichi; Miyazaki, Makoto; Morita, Yasuhiro; Itoh, Kazuyoshi; Bulletin of the Chemical Society of Japan; vol. 60; nb. 2; (1987); p. 737 - 746, View in Reaxys; Kawai, Yasushi; Inaba, Yoshikazu; Tokitoh, Norihiro; Tetrahedron Asymmetry; vol. 12; nb. 2; (2001); p. 309 - 318, View in Reaxys 18 of 23
Nucleus (NMR Spectroscopy)
1H
Coupling Nuclei
1H
Solvents (NMR Spectroscopy)
CDCl3
Kawai, Yasushi; Inaba, Yoshikazu; Tokitoh, Norihiro; Tetrahedron Asymmetry; vol. 12; nb. 2; (2001); p. 309 - 318, View in Reaxys 19 of 23
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Nanjo,K.; Sekija,M.; Chemical and Pharmaceutical Bulletin; vol. 27; (1979); p. 198 - 203, View in Reaxys; Love,C.J.; McQuillin,F.J.; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999); (1973); p. 2509 - 2512, View in Reaxys; Beckett; Jones; Journal of Pharmacy and Pharmacology; vol. 29; nb. 7; (1977); p. 416 421, View in Reaxys; Bak, Radoslaw R.; McAnda, Anita F.; Smallridge, Andrew J.; Trewhella, Maurie A.; Australian Journal of Chemistry; vol. 49; nb. 11; (1996); p. 1257 - 1260, View in Reaxys 20 of 23
Description (NMR Spectroscopy)
Spin-spin coupling constants
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Comment (NMR Spectroscopy)
1H-1H
Bak, Radoslaw R.; McAnda, Anita F.; Smallridge, Andrew J.; Trewhella, Maurie A.; Australian Journal of Chemistry; vol. 49; nb. 11; (1996); p. 1257 - 1260, View in Reaxys 21 of 23
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CD2Cl2
Hanquet, Gilles; Lusinchi, Xavier; Tetrahedron; vol. 50; nb. 42; (1994); p. 12185 - 12200, View in Reaxys 22 of 23
Description (NMR Spectroscopy)
Spin-spin coupling constants
Solvents (NMR Spectroscopy)
CD2Cl2
Comment (NMR Spectroscopy)
1H-1H.
Hanquet, Gilles; Lusinchi, Xavier; Tetrahedron; vol. 50; nb. 42; (1994); p. 12185 - 12200, View in Reaxys 23 of 23
Description (NMR Spectroscopy)
Spin-spin coupling constants
Solvents (NMR Spectroscopy)
CDCl3
Comment (NMR Spectroscopy)
1H-1H
Sinhababu, Achintya K.; Borchardt, Ronald T.; Tetrahedron Letters; vol. 24; nb. 3; (1983); p. 227 - 230, View in Reaxys; Bhattacharjya, Anup; Mukhopadhyay, Ranjan; Pakrashi, Satyesh C.; Synthesis; nb. 9; (1985); p. 886 - 887, View in Reaxys; FUJI, Masayuki; Bulletin of the Chemical Society of Japan; vol. 61; nb. 11; (1988); p. 4029 - 4036, View in Reaxys; Chikashita, Hidenori; Nishida, Shuichi; Miyazaki, Makoto; Morita, Yasuhiro; Itoh, Kazuyoshi; Bulletin of the Chemical Society of Japan; vol. 60; nb. 2; (1987); p. 737 - 746, View in Reaxys IR Spectroscopy (5) 1 of 5
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
film
Black, Phillip. J.; Cami-Kobeci, Gerta; Edwards, Michael G.; Slatford, Paul A.; Whittlesey, Michael K.; Williams, Jonathan M. J.; Organic and Biomolecular Chemistry; vol. 4; nb. 1; (2006); p. 116 - 125, View in Reaxys 2 of 5
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
neat (no solvent)
Kawai, Yasushi; Inaba, Yoshikazu; Tokitoh, Norihiro; Tetrahedron Asymmetry; vol. 12; nb. 2; (2001); p. 309 - 318, View in Reaxys 3 of 5
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
neat (no solvent)
Comment (IR Spectroscopy)
3000 - 1390 cm**(-1)
FUJI, Masayuki; Bulletin of the Chemical Society of Japan; vol. 61; nb. 11; (1988); p. 4029 - 4036, View in Reaxys 4 of 5
Description (IR Spectroscopy)
Bands
Nanjo,K.; Sekija,M.; Chemical and Pharmaceutical Bulletin; vol. 27; (1979); p. 198 - 203, View in Reaxys; Beckett; Jones; Journal of Pharmacy and Pharmacology; vol. 29; nb. 7; (1977); p. 416 - 421, View in Reaxys 5 of 5
Description (IR Spectroscopy)
IR
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Bachman,G.B.; Maleski,R.J.; Journal of Organic Chemistry; vol. 37; nb. 18; (1972); p. 2810 - 2814, View in Reaxys Mass Spectrometry (3) Description (Mass Location Spectrometry) GCMS (Gas chromatography mass spectrometry); EI (Electron impact); Spectrum
References
supporting informa- Durchschein, Katharina; Ferreira-Da Silva, Bianca; Wallner, Silvia; MacHeroux, Peter; tion Kroutil, Wolfgang; Glueck, Silvia Maria; Faber, Kurt; Green Chemistry; vol. 12; nb. 4; (2010); p. 616 - 619, View in Reaxys
spectrum
Coutts; Jones; Liu; Biomedical Mass Spectrometry; vol. 5; nb. 6; (1978); p. 418 - 422, View in Reaxys; Beckett; Jones; Journal of Pharmacy and Pharmacology; vol. 29; nb. 7; (1977); p. 416 - 421, View in Reaxys Nibbering; de Boer; Organic Mass Spectrometry; vol. 2; (1969); p. 157,161,164,169,173, View in Reaxys
Luminescence Spectroscopy (1) Description (Lumi- References nescence Spectroscopy) Luminescence lifetime
Yamada, Kazutoshi; Tanaka, Seiji; Naruchi, Kiyoshi; Yamamoto, Makoto; Journal of Organic Chemistry; vol. 47; nb. 27; (1982); p. 5283 - 5289, View in Reaxys
Reaxys ID 6891380 View in Reaxys
3/9 CAS Registry Number: 92998-95-3 Chemical Name: (S)-1-phenyl-2-nitropropane; (S)-2-nitro-1-phenylpropane; (S)-(2-nitropropyl)benzene Linear Structure Formula: C9H11NO2 Molecular Formula: C9H11NO2 Molecular Weight: 165.192 Type of Substance: isocyclic InChI Key: OQBJLKIDAPUHSY-QMMMGPOBSA-N Note:
H
O
N O
Substance Label (4) Label References (S)-14b
Pei, Xiao-Qiong; Xu, Meng-Yu; Wu, Zhong-Liu; Journal of Molecular Catalysis B: Enzymatic; vol. 123; (2016); p. 91 - 99, View in Reaxys
2a
Li, Shengkun; Huang, Kexuan; Zhang, Xumu; Chemical Communications; vol. 50; nb. 64; (2014); p. 8878 - 8881, View in Reaxys
(S)-4a
Fryszkowska, Anna; Fisher, Karl; Gardiner, John M.; Stephens, Gill M.; Journal of Organic Chemistry; vol. 73; nb. 11; (2008); p. 4295 - 4298, View in Reaxys
(S)-2a
Sakai, Kunikazu; Nakazawa, Akiko; Kondo, Kiyoshi; Ohta, Hiromichi; Agricultural and Biological Chemistry; vol. 49; nb. 8; (1985); p. 2331 - 2336, View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.172
H Bond Donors
0
H Bond Acceptors
0
Rotatable Bonds
3
TPSA
45.82
Lipinski Number
4
Veber Number
2
Chromatographic Data (2) Chromatographic Location data
References
Copyright © 2018 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
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GC (Gas chromatography)
supporting informa- Pei, Xiao-Qiong; Xu, Meng-Yu; Wu, Zhong-Liu; Journal of Molecular Catalysis B: Enzymatic; tion vol. 123; (2016); p. 91 - 99, View in Reaxys
HPLC (High performance liquid chromatography)
supporting informa- Li, Shengkun; Huang, Kexuan; Zhang, Xumu; Chemical Communications; vol. 50; nb. 64; tion (2014); p. 8878 - 8881, View in Reaxys
Optical Rotatory Power (1) 1 of 1
Type (Optical Rotatory Power)
[alpha]
Concentration (Optical Rotatory Power)
0.4 g/100ml
Enantiomeric excess [%ee] 86 Solvent (Optical Rotatory Power)
chloroform
Optical Rotatory Power [deg]
44.8
Wavelength (Optical Rota- 589 tory Power) [nm] Temperature (Optical Rotatory Power) [°C]
25
Location
supporting information
Li, Shengkun; Huang, Kexuan; Zhang, Xumu; Chemical Communications; vol. 50; nb. 64; (2014); p. 8878 - 8881, View in Reaxys NMR Spectroscopy (4) 1 of 4
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Temperature (NMR Spectroscopy) [°C]
28.74
Frequency (NMR Spectro- 400 scopy) [MHz] Location
supporting information
Li, Shengkun; Huang, Kexuan; Zhang, Xumu; Chemical Communications; vol. 50; nb. 64; (2014); p. 8878 - 8881, View in Reaxys 2 of 4
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Temperature (NMR Spectroscopy) [°C]
31.04
Frequency (NMR Spectro- 100 scopy) [MHz] Location
supporting information
Li, Shengkun; Huang, Kexuan; Zhang, Xumu; Chemical Communications; vol. 50; nb. 64; (2014); p. 8878 - 8881, View in Reaxys 3 of 4
Description (NMR Spectroscopy)
Chemical shifts
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Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
Frequency (NMR Spectro- 400 scopy) [MHz] Fryszkowska, Anna; Fisher, Karl; Gardiner, John M.; Stephens, Gill M.; Journal of Organic Chemistry; vol. 73; nb. 11; (2008); p. 4295 - 4298, View in Reaxys 4 of 4
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
CDCl3
Frequency (NMR Spectro- 100 scopy) [MHz] Fryszkowska, Anna; Fisher, Karl; Gardiner, John M.; Stephens, Gill M.; Journal of Organic Chemistry; vol. 73; nb. 11; (2008); p. 4295 - 4298, View in Reaxys IR Spectroscopy (1) 1 of 1
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
neat liquid
Fryszkowska, Anna; Fisher, Karl; Gardiner, John M.; Stephens, Gill M.; Journal of Organic Chemistry; vol. 73; nb. 11; (2008); p. 4295 - 4298, View in Reaxys Mass Spectrometry (1) Description (Mass References Spectrometry) spectrum; electron impact (EI)
Fryszkowska, Anna; Fisher, Karl; Gardiner, John M.; Stephens, Gill M.; Journal of Organic Chemistry; vol. 73; nb. 11; (2008); p. 4295 - 4298, View in Reaxys
Reaxys ID 6891381 View in Reaxys
4/9 CAS Registry Number: 67375-21-7 Chemical Name: (R)-1-phenyl-2-nitropropane; (R)-2-nitro-1-phenylpropane; (R)-(2-nitropropyl)benzene Linear Structure Formula: C9H11NO2 Molecular Formula: C9H11NO2 Molecular Weight: 165.192 Type of Substance: isocyclic InChI Key: OQBJLKIDAPUHSY-MRVPVSSYSA-N Note:
H
O
N O
Substance Label (5) Label References (R)-14b
Pei, Xiao-Qiong; Xu, Meng-Yu; Wu, Zhong-Liu; Journal of Molecular Catalysis B: Enzymatic; vol. 123; (2016); p. 91 - 99, View in Reaxys
2a
Li, Shengkun; Huang, Kexuan; Zhang, Xumu; Chemical Communications; vol. 50; nb. 64; (2014); p. 8878 - 8881, View in Reaxys
(R)-1g
Burda, Edyta; Reß, Tina; Winkler, Till; Giese, Carolin; Kostrov, Xenia; Huber, Tobias; Hummel, Werner; Gröger, Harald; Angewandte Chemie - International Edition; vol. 52; nb. 35; (2013); p. 9323 - 9326; Angew. Chem.; vol. 125; nb. 35; (2013); p. 9493 - 9496, View in Reaxys
(R)-4a
Fryszkowska, Anna; Fisher, Karl; Gardiner, John M.; Stephens, Gill M.; Journal of Organic Chemistry; vol. 73; nb. 11; (2008); p. 4295 - 4298, View in Reaxys
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(R)-2a
Sakai, Kunikazu; Nakazawa, Akiko; Kondo, Kiyoshi; Ohta, Hiromichi; Agricultural and Biological Chemistry; vol. 49; nb. 8; (1985); p. 2331 - 2336, View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.172
H Bond Donors
0
H Bond Acceptors
0
Rotatable Bonds
3
TPSA
45.82
Lipinski Number
4
Veber Number
2
Chromatographic Data (2) Chromatographic Location data
References
GC (Gas chromatography)
supporting informa- Pei, Xiao-Qiong; Xu, Meng-Yu; Wu, Zhong-Liu; Journal of Molecular Catalysis B: Enzymatic; tion vol. 123; (2016); p. 91 - 99, View in Reaxys
HPLC (High performance liquid chromatography)
supporting informa- Burda, Edyta; Reß, Tina; Winkler, Till; Giese, Carolin; Kostrov, Xenia; Huber, Tobias; tion Hummel, Werner; Gröger, Harald; Angewandte Chemie - International Edition; vol. 52; nb. 35; (2013); p. 9323 - 9326; Angew. Chem.; vol. 125; nb. 35; (2013); p. 9493 - 9496, View in Reaxys; Li, Shengkun; Huang, Kexuan; Zhang, Xumu; Chemical Communications; vol. 50; nb. 64; (2014); p. 8878 - 8881, View in Reaxys
Optical Rotatory Power (1) 1 of 1
Type (Optical Rotatory Power)
[alpha]
Concentration (Optical Rotatory Power)
1.75 g/l
Enantiomeric excess [%ee] 90 Solvent (Optical Rotatory Power)
chloroform
Optical Rotatory Power [deg]
-29
Wavelength (Optical Rota- 589 tory Power) [nm] Temperature (Optical Rotatory Power) [°C]
25
Location
supporting information
Burda, Edyta; Reß, Tina; Winkler, Till; Giese, Carolin; Kostrov, Xenia; Huber, Tobias; Hummel, Werner; Gröger, Harald; Angewandte Chemie - International Edition; vol. 52; nb. 35; (2013); p. 9323 - 9326; Angew. Chem.; vol. 125; nb. 35; (2013); p. 9493 - 9496, View in Reaxys NMR Spectroscopy (3) 1 of 3
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Temperature (NMR Spectroscopy) [°C]
28.74
Frequency (NMR Spectro- 400 scopy) [MHz] Location
supporting information
Li, Shengkun; Huang, Kexuan; Zhang, Xumu; Chemical Communications; vol. 50; nb. 64; (2014); p. 8878 - 8881, View in Reaxys
Copyright © 2018 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
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2 of 3
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Temperature (NMR Spectroscopy) [°C]
31.04
Frequency (NMR Spectro- 100 scopy) [MHz] Location
supporting information
Li, Shengkun; Huang, Kexuan; Zhang, Xumu; Chemical Communications; vol. 50; nb. 64; (2014); p. 8878 - 8881, View in Reaxys 3 of 3
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 500 scopy) [MHz] Location
supporting information
Burda, Edyta; Reß, Tina; Winkler, Till; Giese, Carolin; Kostrov, Xenia; Huber, Tobias; Hummel, Werner; Gröger, Harald; Angewandte Chemie - International Edition; vol. 52; nb. 35; (2013); p. 9323 - 9326; Angew. Chem.; vol. 125; nb. 35; (2013); p. 9493 - 9496, View in Reaxys
Reaxys ID 2267357 View in Reaxys
5/9 CAS Registry Number: 151898-13-4 Chemical Name: (2-deuterio-2-nitropropan-1-yl)benzene; 1-Phenyl-2-nitropropan-2-d(1) Linear Structure Formula: C9H10DNO2 Molecular Formula: C9H11NO2 Molecular Weight: 166.184 Type of Substance: isocyclic InChI Key: OQBJLKIDAPUHSY-BNEYPBHNSA-N Note:
O
O
N
2H
Druglikeness (1) 1 of 1
LogP
2.172
H Bond Donors
0
H Bond Acceptors
0
Rotatable Bonds
3
TPSA
45.82
Lipinski Number
4
Veber Number
2
NMR Spectroscopy (1) 1 of 1
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
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Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 300 scopy) [MHz] Tang, Yuanfu; Xiang, Jing; Cun, Linfeng; Wang, Yuqin; Zhu, Jin; Liao, Jian; Deng, Jingen; Tetrahedron Asymmetry; vol. 21; nb. 15; (2010); p. 1900 - 1905, View in Reaxys
Reaxys ID 7871998 View in Reaxys O
6/9 Chemical Name: (1-deuterio-2-nitropropan-1-yl)benzene; 2-nitro-1phenyl(1-(2)H)propane Linear Structure Formula: C9H10DNO2 Molecular Formula: C9H11NO2 Molecular Weight: 166.184 Type of Substance: isocyclic InChI Key: OQBJLKIDAPUHSY-WHRKIXHSSA-N Note:
2H
N O
Druglikeness (1) 1 of 1
LogP
2.172
H Bond Donors
0
H Bond Acceptors
0
Rotatable Bonds
3
TPSA
45.82
Lipinski Number
4
Veber Number
2
NMR Spectroscopy (4) 1 of 4
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 300 scopy) [MHz] Tang, Yuanfu; Xiang, Jing; Cun, Linfeng; Wang, Yuqin; Zhu, Jin; Liao, Jian; Deng, Jingen; Tetrahedron Asymmetry; vol. 21; nb. 15; (2010); p. 1900 - 1905, View in Reaxys 2 of 4
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
McAnda, Anita F.; Roberts, Kade D.; Smallridge, Andrew J.; Ten, Abilio; Trewhella, Maurie A.; Journal of the Chemical Society - Perkin Transactions 1; nb. 3; (1998); p. 501 - 504, View in Reaxys 3 of 4
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
2D
Solvents (NMR Spectroscopy)
CDCl3
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McAnda, Anita F.; Roberts, Kade D.; Smallridge, Andrew J.; Ten, Abilio; Trewhella, Maurie A.; Journal of the Chemical Society - Perkin Transactions 1; nb. 3; (1998); p. 501 - 504, View in Reaxys 4 of 4
Description (NMR Spectroscopy)
Spin-spin coupling constants
Solvents (NMR Spectroscopy)
CDCl3
Comment (NMR Spectroscopy)
1H-1H, 2D-1H.
McAnda, Anita F.; Roberts, Kade D.; Smallridge, Andrew J.; Ten, Abilio; Trewhella, Maurie A.; Journal of the Chemical Society - Perkin Transactions 1; nb. 3; (1998); p. 501 - 504, View in Reaxys
Reaxys ID 2455825 View in Reaxys
7/9 CAS Registry Number: 23088-48-4 Chemical Name: β-d2-1-Phenyl-2-nitropropan Linear Structure Formula: C9H9D2NO2 Molecular Formula: C9H11NO2 Molecular Weight: 167.176 Type of Substance: isocyclic InChI Key: OQBJLKIDAPUHSY-RJSZUWSASA-N Note:
2H
2H
O N O
Druglikeness (1) 1 of 1
LogP
2.172
H Bond Donors
0
H Bond Acceptors
0
Rotatable Bonds
3
TPSA
45.82
Lipinski Number
4
Veber Number
2
Boiling Point (1) Boiling Point [°C] 59 - 61
Pressure (Boiling Point) [Torr]
References
0.1
Nibbering; de Boer; Organic Mass Spectrometry; vol. 2; (1969); p. 157,161,164,169,173, View in Reaxys
Mass Spectrometry (1) References Nibbering; de Boer; Organic Mass Spectrometry; vol. 2; (1969); p. 157,161,164,169,173, View in Reaxys
Reaxys ID 7872799 View in Reaxys O
O
8/9 Chemical Name: 1,2-dideutero-2-nitro-1-phenylpropane Linear Structure Formula: C9H9D2NO2 Molecular Formula: C9H11NO2 Molecular Weight: 167.176 Type of Substance: isocyclic InChI Key: OQBJLKIDAPUHSY-QTQOOCSTSA-N Note:
2
H
N
2
H
Druglikeness (1) 1 of 1
LogP
2.172
H Bond Donors
0
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H Bond Acceptors
0
Rotatable Bonds
3
TPSA
45.82
Lipinski Number
4
Veber Number
2
NMR Spectroscopy (1) 1 of 1
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
2D
Solvents (NMR Spectroscopy)
CDCl3
McAnda, Anita F.; Roberts, Kade D.; Smallridge, Andrew J.; Ten, Abilio; Trewhella, Maurie A.; Journal of the Chemical Society - Perkin Transactions 1; nb. 3; (1998); p. 501 - 504, View in Reaxys
Reaxys ID 2459012 View in Reaxys
9/9 CAS Registry Number: 23088-49-5 Chemical Name: β'-d3-1-Phenyl-2-nitropropan Linear Structure Formula: C9H8D3NO2 Molecular Formula: C9H11NO2 Molecular Weight: 168.168 Type of Substance: isocyclic InChI Key: OQBJLKIDAPUHSY-FIBGUPNXSA-N Note:
2H 2H
2H
N O
O
Druglikeness (1) 1 of 1
LogP
2.172
H Bond Donors
0
H Bond Acceptors
0
Rotatable Bonds
3
TPSA
45.82
Lipinski Number
4
Veber Number
2
Boiling Point (1) Boiling Point [°C] 79 - 80
Pressure (Boiling Point) [Torr]
References
0.6
Nibbering; de Boer; Organic Mass Spectrometry; vol. 2; (1969); p. 157,161,164,169,173, View in Reaxys
Mass Spectrometry (1) References Nibbering; de Boer; Organic Mass Spectrometry; vol. 2; (1969); p. 157,161,164,169,173, View in Reaxys
Copyright © 2018 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
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