Cas no 16537-16-9 (Benzoic acid, 2-chloro-, 1,1-dimethylethyl ester)
16537-16-9 structure
Product Name:Benzoic acid, 2-chloro-, 1,1-dimethylethyl ester
CAS No:16537-16-9
MF:C11H13ClO2
MW:212.672722578049
CID:1345018
PubChem ID:12820331
Update Time:2025-04-20
Benzoic acid, 2-chloro-, 1,1-dimethylethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 2-chloro-, 1,1-dimethylethyl ester
- tert-butyl 2-chlorobenzoate
- 16537-16-9
- AKOS013211427
- DTXSID00510674
- 2-chloro-benzoic acid tert-butyl ester
-
- Inchi： 1S/C11H13ClO2/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h4-7H,1-3H3
- InChI Key： NCFFMZYBEYTOBF-UHFFFAOYSA-N
- SMILES： ClC1C=CC=CC=1C(=O)OC(C)(C)C
Computed Properties
- Exact Mass: 212.06049
- Monoisotopic Mass: 212.0604073g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 208
- 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: 3.4
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
Benzoic acid, 2-chloro-, 1,1-dimethylethyl ester Related Literature
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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