Cas no 62268-13-7 (1,2-Benzenedicarboxylic acid, 4-chloro-5-(methylthio)-)
62268-13-7 structure
Product Name:1,2-Benzenedicarboxylic acid, 4-chloro-5-(methylthio)-
CAS No:62268-13-7
MF:C9H7ClO4S
MW:246.667480707169
CID:451732
PubChem ID:71388097
Update Time:2025-04-19
1,2-Benzenedicarboxylic acid, 4-chloro-5-(methylthio)- Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Benzenedicarboxylic acid, 4-chloro-5-(methylthio)-
- 4-chloro-5-methylsulfanylphthalic acid
- DTXSID70810173
- 4-Chloro-5-(methylsulfanyl)benzene-1,2-dicarboxylic acid
- 62268-13-7
-
- Inchi： 1S/C9H7ClO4S/c1-15-7-3-5(9(13)14)4(8(11)12)2-6(7)10/h2-3H,1H3,(H,11,12)(H,13,14)
- InChI Key： NWCMKOCSCMCFSW-UHFFFAOYSA-N
- SMILES： ClC1=CC(C(=O)O)=C(C(=O)O)C=C1SC
Computed Properties
- Exact Mass: 245.97541
- Monoisotopic Mass: 245.9753576g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 271
- 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: 2.1
- Topological Polar Surface Area: 99.9?2
Experimental Properties
- PSA: 74.6
1,2-Benzenedicarboxylic acid, 4-chloro-5-(methylthio)- Related Literature
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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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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