Cas no 118939-05-2 (Benzoic acid,2-chloro-4-(ethylsulfonyl)-)
118939-05-2 structure
Product Name:Benzoic acid,2-chloro-4-(ethylsulfonyl)-
CAS No:118939-05-2
MF:C9H9ClO4S
MW:248.683360815048
CID:203020
PubChem ID:189593
Update Time:2025-04-19
Benzoic acid,2-chloro-4-(ethylsulfonyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,2-chloro-4-(ethylsulfonyl)-
- 2-chloro-4-ethylsulfonylbenzoic acid
- 118939-05-2
- 2-chloro-4-(ethylsulfonyl)benzoic acid
- JPZAIINPMVVSEN-UHFFFAOYSA-N
- Benzoic acid, 2-chloro-4-(ethylsulfonyl)-
- SCHEMBL1017556
- DTXSID10152266
-
- Inchi： 1S/C9H9ClO4S/c1-2-15(13,14)6-3-4-7(9(11)12)8(10)5-6/h3-5H,2H2,1H3,(H,11,12)
- InChI Key： JPZAIINPMVVSEN-UHFFFAOYSA-N
- SMILES： ClC1=C(C(=O)O)C=CC(=C1)S(CC)(=O)=O
Computed Properties
- Exact Mass: 247.99107
- Monoisotopic Mass: 247.991
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 333
- 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: 1.8
- Topological Polar Surface Area: 79.8?2
Experimental Properties
- Density: 1.444
- Boiling Point: 457.2°Cat760mmHg
- Flash Point: 230.3°C
- Refractive Index: 1.563
- PSA: 71.44
Benzoic acid,2-chloro-4-(ethylsulfonyl)- Related Literature
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Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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Cheng Fang,Jinjian Wu,Zahra Sobhani,Md. Al Amin,Youhong Tang Anal. Methods, 2019,11, 163-170
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Eunice Y.-L. Hui,Bhimsen Rout,Yaw Sing Tan,Kok-Ping Chan,Charles W. Johannes Org. Biomol. Chem., 2018,16, 389-392
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