Cas no 17595-84-5 (Benzoic acid, 2-(2-thienyl)-, methyl ester)
17595-84-5 structure
Product Name:Benzoic acid, 2-(2-thienyl)-, methyl ester
CAS No:17595-84-5
MF:C12H10O2S
MW:218.271602153778
CID:1368359
Update Time:2024-11-05
Benzoic acid, 2-(2-thienyl)-, methyl ester Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid, 2-(2-thienyl)-, methyl ester
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- Inchi： 1S/C12H10O2S/c1-14-12(13)10-6-3-2-5-9(10)11-7-4-8-15-11/h2-8H,1H3
- InChI Key： VQXUOSBYSHTDNR-UHFFFAOYSA-N
- SMILES： C(OC)(=O)C1=CC=CC=C1C1SC=CC=1
Computed Properties
- Exact Mass: 218.0402
- Monoisotopic Mass: 218.04
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 230
- 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
Experimental Properties
- Density: 1.198±0.06 g/cm3(Predicted)
- Boiling Point: 95-110 °C(Press: 0.3 Torr)
- PSA: 26.3
Benzoic acid, 2-(2-thienyl)-, methyl ester Related Literature
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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