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O
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Date
1 substances in Reaxys
2018-08-02 12h:13m:01s (UTC)
Search as: As drawn ))
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Reaxys ID 1984300 View in Reaxys
1/1 CAS Registry Number: 30614-39-2 Chemical Name: 2-(diphenylmethyl)cyclohexanone; 2-biphenylmethylcyclohexanone; 2-diphenylmethylcyclohexanone; 2-benzhydrylcyclohexan-1-one; 2-benzhydrylcyclohexanone; 2-benzhydryl-cyclohexanone; 2-Benzhydryl-cyclohexanon Linear Structure Formula: C19H20O Molecular Formula: C19H20O Molecular Weight: 264.367 Type of Substance: isocyclic InChI Key: QWIDEBUXIADHDY-UHFFFAOYSA-N Note:
O
Substance Label (9) Label References 6
Qiao, Yun X.; Theyssen, Nils; Eifert, Tobias; Liauw, Marcel A.; Franciò, Giancarlo; Schenk, Karolin; Leitner, Walter; Reetz, Manfred T.; Chemistry - A European Journal; vol. 23; nb. 16; (2017); p. 3898 - 3902, View in Reaxys
3ba
Tandiary, Michael Andreas; Asano, Masashi; Hattori, Taiki; Takehira, Satoshi; Masui, Yoichi; Onaka, Makoto; Tetrahedron Letters; vol. 58; nb. 20; (2017); p. 1925 - 1928, View in Reaxys
2p
Saito, Masato; Tsuji, Nobuya; Kobayashi, Yusuke; Takemoto, Yoshiji; Organic Letters; vol. 17; nb. 12; (2015); p. 3000 - 3003, View in Reaxys
3ai
Han, Fuzhong; Zhang, Xinxin; Hu, Minggang; Jia, Lina; Organic and Biomolecular Chemistry; vol. 13; nb. 47; (2015); p. 11466 - 11471, View in Reaxys
16b
Ohshima, Takashi; Ipposhi, Junji; Nakahara, Yasuhito; Shibuya, Ryozo; Mashima, Kazushi; Advanced Synthesis and Catalysis; vol. 354; nb. 13; (2012); p. 2447 - 2452, View in Reaxys
2f
Ozaki; Yoshinaga; Matsui; Adachi; Journal of Organic Chemistry; vol. 66; nb. 7; (2001); p. 2503 - 2505, View in Reaxys
29
Hwu, Chong-Chen; Yeh, Ming-Chang P.; Journal of the Chinese Chemical Society (Taipei, Taiwan); vol. 42; nb. 5; (1995); p. 825 - 832, View in Reaxys
VI
Bolesov,I.G. et al.; Zhurnal Organicheskoi Khimii; vol. 6; (1970); p. 2431 - 2434,2443 - 2445, View in Reaxys
XXVII
Miyano,K.; Taguchi,T.; Chemical and Pharmaceutical Bulletin; vol. 18; (1970); p. 1799 - 1805, View in Reaxys
Druglikeness (1) 1 of 1
LogP
4.148
H Bond Donors
0
H Bond Acceptors
1
Rotatable Bonds
3
TPSA
17.07
Lipinski Number
4
Veber Number
2
Derivative (2) Comment (Derivative)
References
2,4-DNPH: F: 180-181grad; IR
Bolesov,I.G. et al.; Zhurnal Organicheskoi Khimii; vol. 6; (1970); p. 2431 - 2434,2443 - 2445, View in Reaxys
2,4-dinitro-phenylhydrazone (mp: 202-204 degree )
Freeman; Journal of the American Chemical Society; vol. 80; (1958); p. 1926,1929, View in Reaxys
Melting Point (7) 1 of 7
Melting Point [°C]
104 - 105
Han, Fuzhong; Zhang, Xinxin; Hu, Minggang; Jia, Lina; Organic and Biomolecular Chemistry; vol. 13; nb. 47; (2015); p. 11466 - 11471, View in Reaxys 2 of 7
Melting Point [°C]
102 - 103
Location
supporting information
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2/5
2018-08-02 12:26:20
Yang, Cui-Feng; Wang, Jian-Yong; Tian, Shi-Kai; Chemical Communications; vol. 47; nb. 29; (2011); p. 8343 - 8345, View in Reaxys 3 of 7
Melting Point [°C]
98 - 99
Ozaki; Yoshinaga; Matsui; Adachi; Journal of Organic Chemistry; vol. 66; nb. 7; (2001); p. 2503 - 2505, View in Reaxys 4 of 7
Melting Point [°C]
90 - 91
Bolesov,I.G. et al.; Zhurnal Organicheskoi Khimii; vol. 6; (1970); p. 2431 - 2434,2443 - 2445, View in Reaxys 5 of 7
Melting Point [°C]
101 - 104
Solvent (Melting Point)
ethanol
Miyano,K.; Taguchi,T.; Chemical and Pharmaceutical Bulletin; vol. 18; (1970); p. 1799 - 1805, View in Reaxys 6 of 7
Melting Point [°C]
105
Solvent (Melting Point)
benzene
Winthrop; Humber; Journal of Organic Chemistry; vol. 26; (1961); p. 2834, View in Reaxys 7 of 7
Melting Point [°C]
108 - 110
Solvent (Melting Point)
ethanol
Freeman; Journal of the American Chemical Society; vol. 80; (1958); p. 1926,1929, View in Reaxys Crystal Property Description (2) Colour & Other Location Properties
References
white
Han, Fuzhong; Zhang, Xinxin; Hu, Minggang; Jia, Lina; Organic and Biomolecular Chemistry; vol. 13; nb. 47; (2015); p. 11466 - 11471, View in Reaxys
white
supporting informa- Yang, Cui-Feng; Wang, Jian-Yong; Tian, Shi-Kai; Chemical Communications; vol. 47; nb. 29; tion (2011); p. 8343 - 8345, View in Reaxys
NMR Spectroscopy (10) 1 of 10
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 500 scopy) [MHz] Location
supporting information
Tandiary, Michael Andreas; Asano, Masashi; Hattori, Taiki; Takehira, Satoshi; Masui, Yoichi; Onaka, Makoto; Tetrahedron Letters; vol. 58; nb. 20; (2017); p. 1925 - 1928, View in Reaxys 2 of 10
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 125 scopy) [MHz] Location
supporting information
Tandiary, Michael Andreas; Asano, Masashi; Hattori, Taiki; Takehira, Satoshi; Masui, Yoichi; Onaka, Makoto; Tetrahedron Letters; vol. 58; nb. 20; (2017); p. 1925 - 1928, View in Reaxys 3 of 10
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Copyright © 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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Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 400 scopy) [MHz] Location
supporting information
Saito, Masato; Tsuji, Nobuya; Kobayashi, Yusuke; Takemoto, Yoshiji; Organic Letters; vol. 17; nb. 12; (2015); p. 3000 3003, View in Reaxys 4 of 10
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 600 scopy) [MHz] Location
supporting information
Han, Fuzhong; Zhang, Xinxin; Hu, Minggang; Jia, Lina; Organic and Biomolecular Chemistry; vol. 13; nb. 47; (2015); p. 11466 - 11471, View in Reaxys 5 of 10
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 151 scopy) [MHz] Location
supporting information
Han, Fuzhong; Zhang, Xinxin; Hu, Minggang; Jia, Lina; Organic and Biomolecular Chemistry; vol. 13; nb. 47; (2015); p. 11466 - 11471, View in Reaxys 6 of 10
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 300 scopy) [MHz] Location
supporting information
Yang, Cui-Feng; Wang, Jian-Yong; Tian, Shi-Kai; Chemical Communications; vol. 47; nb. 29; (2011); p. 8343 - 8345, View in Reaxys 7 of 10
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 75 scopy) [MHz] Location
supporting information
Yang, Cui-Feng; Wang, Jian-Yong; Tian, Shi-Kai; Chemical Communications; vol. 47; nb. 29; (2011); p. 8343 - 8345, View in Reaxys
Copyright © 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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8 of 10
Nucleus (NMR Spectroscopy)
1H
Coupling Nuclei
1H
Solvents (NMR Spectroscopy)
CDCl3
Frequency (NMR Spectro- 300 scopy) [MHz] Ozaki; Yoshinaga; Matsui; Adachi; Journal of Organic Chemistry; vol. 66; nb. 7; (2001); p. 2503 - 2505, View in Reaxys 9 of 10
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
Frequency (NMR Spectro- 300 scopy) [MHz] Ozaki; Yoshinaga; Matsui; Adachi; Journal of Organic Chemistry; vol. 66; nb. 7; (2001); p. 2503 - 2505, View in Reaxys 10 of 10
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
CDCl3
Frequency (NMR Spectro- 75.5 scopy) [MHz] Ozaki; Yoshinaga; Matsui; Adachi; Journal of Organic Chemistry; vol. 66; nb. 7; (2001); p. 2503 - 2505, View in Reaxys IR Spectroscopy (3) 1 of 3
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
nujol
Ozaki; Yoshinaga; Matsui; Adachi; Journal of Organic Chemistry; vol. 66; nb. 7; (2001); p. 2503 - 2505, View in Reaxys 2 of 3
Description (IR Spectroscopy)
IR
Bolesov,I.G. et al.; Zhurnal Organicheskoi Khimii; vol. 6; (1970); p. 2431 - 2434,2443 - 2445, View in Reaxys 3 of 3
Description (IR Spectroscopy)
Bands
Winthrop; Humber; Journal of Organic Chemistry; vol. 26; (1961); p. 2834, View in Reaxys
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