Cas no 76099-89-3 (Benzoic acid,4-(3-methyl-2-thienyl)-)
76099-89-3 structure
Product Name:Benzoic acid,4-(3-methyl-2-thienyl)-
CAS No:76099-89-3
MF:C12H10O2S
MW:218.271602153778
CID:560969
PubChem ID:53426261
Update Time:2025-04-19
Benzoic acid,4-(3-methyl-2-thienyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,4-(3-methyl-2-thienyl)-
- 4-(3-METHYLTHIOPHEN-2-YL)BENZOIC ACID
- Benzoic acid,4-(3-methyl-2-thienyl)
- AKOS018557303
- DTXSID80699153
- 76099-89-3
-
- Inchi： 1S/C12H10O2S/c1-8-6-7-15-11(8)9-2-4-10(5-3-9)12(13)14/h2-7H,1H3,(H,13,14)
- InChI Key： VDNRRWXFWOZAGP-UHFFFAOYSA-N
- SMILES： S1C=CC(C)=C1C1C=CC(C(=O)O)=CC=1
Computed Properties
- Exact Mass: 218.04000
- Monoisotopic Mass: 218.04
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 234
- 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
- Topological Polar Surface Area: 65.5A^2
- XLogP3: 3.2
Experimental Properties
- PSA: 65.54000
- LogP: 3.42170
Benzoic acid,4-(3-methyl-2-thienyl)- Related Literature
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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