Cas no 111986-05-1 (methyl 2-chloro-4-methylsulfanylbenzoate)
111986-05-1 structure
Product Name:methyl 2-chloro-4-methylsulfanylbenzoate
CAS No:111986-05-1
MF:C9H9ClO2S
MW:216.684560537338
CID:2607753
PubChem ID:13961932
Update Time:2025-04-21
methyl 2-chloro-4-methylsulfanylbenzoate Chemical and Physical Properties
Names and Identifiers
-
- methyl 2-chloro-4-methylsulfanylbenzoate
- Methyl 2-chloro-4-(methylthio)benzoate
- DTXSID40553368
- Benzoic acid, 2-chloro-4-(methylthio)-, methyl ester
- SCHEMBL3139456
- AQHCAVOYNHIOJC-UHFFFAOYSA-N
- Methyl 2-chloro-4-(methylsulfanyl)benzoate
- 111986-05-1
-
- Inchi： 1S/C9H9ClO2S/c1-12-9(11)7-4-3-6(13-2)5-8(7)10/h3-5H,1-2H3
- InChI Key： AQHCAVOYNHIOJC-UHFFFAOYSA-N
- SMILES： ClC1C=C(C=CC=1C(=O)OC)SC
Computed Properties
- Exact Mass: 216.0011784g/mol
- Monoisotopic Mass: 216.0011784g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 187
- 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: 3.9
- Topological Polar Surface Area: 51.6?2
methyl 2-chloro-4-methylsulfanylbenzoate Related Literature
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Daniel Messmer,Stefan Salentinig,Jakob Heier Nanoscale, 2019,11, 6929-6938
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Jonas Kind,Lukas Kaltschnee,Martin Leyendecker,Christina M. Thiele Chem. Commun., 2016,52, 12506-12509
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Dongjia Han,Bing Xue,Juan Du,Tomohiro Miyatake,Hitoshi Tamiaki,Xin Xing,Wei Yuan,Yanyan Li Phys. Chem. Chem. Phys., 2016,18, 24252-24260
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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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
111986-05-1 (methyl 2-chloro-4-methylsulfanylbenzoate) Related Products
- 105918-02-3(Benzoic acid, 2-chloro-3,4-bis(ethylthio)-, methyl ester)
- 105917-74-6(Benzoic acid, 2,3-dichloro-4-(methylthio)-)
- 120101-48-6(1,3-BENZENEDICARBOXYLIC ACID, 2-CHLORO-4-(METHYLTHIO)-, 3-METHYL ESTER)
- 400856-07-7(BENZOIC ACID, 4-[(3-CHLOROPHENYL)THIO]-, METHYL ESTER)
- 509089-17-2(BENZOIC ACID, 2-CHLORO-4-[(3-HYDROXYPHENYL)THIO]-, ETHYL ESTER)
- 1261900-69-9(2-Chloro-4-(4-methylthiophenyl)benzoic acid)
- 1261944-08-4(2-Chloro-4-(3-methylthiophenyl)benzoic acid)
- 51546-12-4(2-Chloro-5-(methylthio)benzoic acid)
- 879088-84-3(methyl 2-chloro-4-sulfanylbenzoate)
- 105442-23-7(3-cl-4-ch3s-c6h3-cooch3)
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