Cas no 177735-12-5 (Benzoic acid,3-(5-methyl-2-thienyl)-)
177735-12-5 structure
Product Name:Benzoic acid,3-(5-methyl-2-thienyl)-
CAS No:177735-12-5
MF:C12H10O2S
MW:218.271602153778
CID:112705
PubChem ID:21838034
Update Time:2025-04-18
Benzoic acid,3-(5-methyl-2-thienyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,3-(5-methyl-2-thienyl)-
- 3-(5-METHYLTHIOPHEN-2-YL)BENZOIC ACID
- Benzoic acid,3-(5-methyl-2-thienyl)
- Benzoic acid, 3-(5-methyl-2-thienyl)-
- SCHEMBL6253921
- DTXSID30618672
- AKOS014979929
- 177735-12-5
-
- Inchi： 1S/C12H10O2S/c1-8-5-6-11(15-8)9-3-2-4-10(7-9)12(13)14/h2-7H,1H3,(H,13,14)
- InChI Key： VDCABPDQBAMLFC-UHFFFAOYSA-N
- SMILES： S1C(C)=CC=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: 2
- 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-(5-methyl-2-thienyl)- Related Literature
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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