Cas no 91804-55-6 (Benzonitrile, 2-(phenylthio)-)
Benzonitrile, 2-(phenylthio)- structure
Product Name:Benzonitrile, 2-(phenylthio)-
CAS No:91804-55-6
MF:C13H9NS
MW:211.282261610031
CID:780137
PubChem ID:818021
Update Time:2025-04-19
Benzonitrile, 2-(phenylthio)- Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile, 2-(phenylthio)-
- 2-phenylsulfanylbenzonitrile
- XLUBZYPWTQDHNU-UHFFFAOYSA-N
- 91804-55-6
- AKOS000261845
- 2-(phenylthio)benzonitrile
- 2-phenylthiobenzonitrile
- SCHEMBL4011637
- 2-(phenylsulfanyl)benzonitrile
- AE-641/25069017
- DTXSID30355893
-
- Inchi： 1S/C13H9NS/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-9H
- InChI Key： XLUBZYPWTQDHNU-UHFFFAOYSA-N
- SMILES： S(C1C=CC=CC=1)C1C=CC=CC=1C#N
Computed Properties
- Exact Mass: 211.04557046g/mol
- Monoisotopic Mass: 211.04557046g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 236
- 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: 3.7
- Topological Polar Surface Area: 49.1?2
Benzonitrile, 2-(phenylthio)- Related Literature
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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