Cas no 546084-15-5 (2-Benzofuranpropanoic acid, methyl ester)
546084-15-5 structure
Product Name:2-Benzofuranpropanoic acid, methyl ester
CAS No:546084-15-5
MF:C12H12O3
MW:204.221883773804
CID:1589932
PubChem ID:71364594
Update Time:2025-04-21
2-Benzofuranpropanoic acid, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 2-Benzofuranpropanoic acid, methyl ester
- methyl 3-(2-benzofuran-1-yl)propanoate
- 546084-15-5
- DTXSID00788058
-
- Inchi： 1S/C12H12O3/c1-14-12(13)7-6-11-10-5-3-2-4-9(10)8-15-11/h2-5,8H,6-7H2,1H3
- InChI Key： JSUIEANQWJGLNW-UHFFFAOYSA-N
- SMILES： O1C=C2C=CC=CC2=C1CCC(=O)OC
Computed Properties
- Exact Mass: 204.07866
- Monoisotopic Mass: 204.078644241g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 4
- Complexity: 227
- 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: 2.4
- Topological Polar Surface Area: 39.4?2
Experimental Properties
- PSA: 39.44
2-Benzofuranpropanoic acid, methyl ester Related Literature
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
-
Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
-
Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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