Cas no 88489-86-5 (Benzoic acid, 4-(chlorothio)-, methyl ester)
88489-86-5 structure
Product Name:Benzoic acid, 4-(chlorothio)-, methyl ester
CAS No:88489-86-5
MF:C8H7ClO2S
MW:202.657980203629
CID:630781
PubChem ID:15584701
Update Time:2025-04-19
Benzoic acid, 4-(chlorothio)-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-(chlorothio)-, methyl ester
- methyl 4-chlorosulfanylbenzoate
- MUCCVPQZMHCDHL-UHFFFAOYSA-N
- 88489-86-5
- DTXSID50575051
- SCHEMBL6305757
- Methyl 4-(chlorosulfanyl)benzoate
- 4-methoxycarbonylphenylsulphenic acid chloride
-
- Inchi： 1S/C8H7ClO2S/c1-11-8(10)6-2-4-7(12-9)5-3-6/h2-5H,1H3
- InChI Key： MUCCVPQZMHCDHL-UHFFFAOYSA-N
- SMILES： ClSC1C=CC(C(=O)OC)=CC=1
Computed Properties
- Exact Mass: 201.9855283g/mol
- Monoisotopic Mass: 201.9855283g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 155
- 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: 3.2
- Topological Polar Surface Area: 51.6?2
Benzoic acid, 4-(chlorothio)-, methyl 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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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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