Cas no 97839-36-6 (Benzenecarbothioic acid, 3-chloro-, S-phenyl ester)
97839-36-6 structure
Product Name:Benzenecarbothioic acid, 3-chloro-, S-phenyl ester
CAS No:97839-36-6
MF:C13H9ClOS
MW:248.727961301804
CID:1989868
PubChem ID:11791566
Update Time:2025-04-21
Benzenecarbothioic acid, 3-chloro-, S-phenyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzenecarbothioic acid, 3-chloro-, S-phenyl ester
- S-phenyl 3-chlorobenzenecarbothioate
- DTXSID20472927
- DTXCID10423741
- 97839-36-6
-
- Inchi： 1S/C13H9ClOS/c14-11-6-4-5-10(9-11)13(15)16-12-7-2-1-3-8-12/h1-9H
- InChI Key： KBQJEOBYLQYNIG-UHFFFAOYSA-N
- SMILES： ClC1=CC=CC(C(=O)SC2C=CC=CC=2)=C1
Computed Properties
- Exact Mass: 248.0062638Da
- Monoisotopic Mass: 248.0062638Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 238
- 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: 4.5
- Topological Polar Surface Area: 42.4?2
Benzenecarbothioic acid, 3-chloro-, S-phenyl ester Related Literature
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
-
Bo Wei,Zhenyu Liu,Chen Xie,Shu Yang,Wentao Tang,Aiwei Gu,Wing-Tak Wong,Ka-Leung Wong J. Mater. Chem. C, 2015,3, 12322-12327
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