Cas no 177735-13-6 (Benzoic acid,3-(3-methyl-2-thienyl)-)
177735-13-6 structure
Product Name:Benzoic acid,3-(3-methyl-2-thienyl)-
CAS No:177735-13-6
MF:C12H10O2S
MW:218.271602153778
CID:112706
PubChem ID:21838342
Update Time:2025-04-18
Benzoic acid,3-(3-methyl-2-thienyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,3-(3-methyl-2-thienyl)-
- 3-(3-METHYLTHIOPHEN-2-YL)BENZOIC ACID
- Benzoic acid,3-(3-methyl-2-thienyl)
- 3-(5-Nitrothiophen-2-yl)benzoic acid
- 3-(5-Cyanothiophen-2-yl)benzoic acid
- Benzoic acid, 3-(3-methyl-2-thienyl)-
- AKOS018557305
- DTXSID50618679
- 177735-13-6
- SCHEMBL6139747
-
- Inchi： 1S/C12H10O2S/c1-8-5-6-15-11(8)9-3-2-4-10(7-9)12(13)14/h2-7H,1H3,(H,13,14)
- InChI Key： FYFOEBIKMHZLAB-UHFFFAOYSA-N
- SMILES： S1C=CC(C)=C1C1C=CC=C(C(=O)O)C=1
Computed Properties
- Exact Mass: 218.04000
- Monoisotopic Mass: 218.04015073g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 242
- 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
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 3.2
- Topological Polar Surface Area: 65.5?2
Experimental Properties
- PSA: 65.54000
- LogP: 3.42170
Benzoic acid,3-(3-methyl-2-thienyl)- Related Literature
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
-
Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
-
Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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