Cas no 825649-89-6 (Benzonitrile, 4-bromo-2-(phenylthio)-)
825649-89-6 structure
Product Name:Benzonitrile, 4-bromo-2-(phenylthio)-
CAS No:825649-89-6
MF:C13H8BrNS
MW:290.178320884705
CID:687669
PubChem ID:57725302
Update Time:2025-04-19
Benzonitrile, 4-bromo-2-(phenylthio)- Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile, 4-bromo-2-(phenylthio)-
- 4-bromo-2-phenylsulfanylbenzonitrile
- 4-Bromo-2-(phenylsulfanyl)benzonitrile
- 4-Bromo-2-phenylsulfanyl-benzonitrile
- SCHEMBL490380
- XKBLBIZKQJLWOL-UHFFFAOYSA-N
- DTXSID30727773
- 825649-89-6
-
- Inchi： 1S/C13H8BrNS/c14-11-7-6-10(9-15)13(8-11)16-12-4-2-1-3-5-12/h1-8H
- InChI Key： XKBLBIZKQJLWOL-UHFFFAOYSA-N
- SMILES： BrC1C=CC(C#N)=C(C=1)SC1C=CC=CC=1
Computed Properties
- Exact Mass: 288.95608g/mol
- Monoisotopic Mass: 288.95608g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 16
- Rotatable Bond Count: 2
- Complexity: 266
- 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: 4.4
- Topological Polar Surface Area: 49.1?2
Benzonitrile, 4-bromo-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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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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