Cas no 38897-26-6 (Benzonitrile, 3,4,5-trihydroxy-)
38897-26-6 structure
Product Name:Benzonitrile, 3,4,5-trihydroxy-
CAS No:38897-26-6
MF:C7H5NO3
MW:151.119501829147
CID:292236
PubChem ID:13746835
Update Time:2025-04-19
Benzonitrile, 3,4,5-trihydroxy- Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile, 3,4,5-trihydroxy-
- 3,4,5-trihydroxybenzonitrile
- Gallonitril
- gallonitrile
- 38897-26-6
- OHCQBZQVFIBAIV-UHFFFAOYSA-N
- SCHEMBL4168959
- DTXSID60548291
-
- Inchi： 1S/C7H5NO3/c8-3-4-1-5(9)7(11)6(10)2-4/h1-2,9-11H
- InChI Key： OHCQBZQVFIBAIV-UHFFFAOYSA-N
- SMILES： OC1C(=CC(C#N)=CC=1O)O
Computed Properties
- Exact Mass: 151.02695
- Monoisotopic Mass: 151.026943022g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 11
- Rotatable Bond Count: 0
- Complexity: 173
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.9
- Topological Polar Surface Area: 84.5?2
Experimental Properties
- PSA: 84.48
Benzonitrile, 3,4,5-trihydroxy- Related Literature
-
Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
-
Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
-
Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
-
Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
-
Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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