Cas no 16537-17-0 (Benzoic acid, 3-chloro-, 1,1-dimethylethyl ester)
16537-17-0 structure
Product Name:Benzoic acid, 3-chloro-, 1,1-dimethylethyl ester
CAS No:16537-17-0
MF:C11H13ClO2
MW:212.672722578049
CID:1345686
PubChem ID:11851029
Update Time:2025-04-20
Benzoic acid, 3-chloro-, 1,1-dimethylethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3-chloro-, 1,1-dimethylethyl ester
- tert-butyl 3-chlorobenzoate
- 16537-17-0
- DTXSID90474413
- AKOS013210647
- Tert-butyl3-chlorobenzoate
-
- Inchi： 1S/C11H13ClO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,1-3H3
- InChI Key： BNZMKPCWUHXVJW-UHFFFAOYSA-N
- SMILES： ClC1=CC=CC(=C1)C(=O)OC(C)(C)C
Computed Properties
- Exact Mass: 212.0604073g/mol
- 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: 3.8
- Topological Polar Surface Area: 26.3?2
Benzoic acid, 3-chloro-, 1,1-dimethylethyl ester Related Literature
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Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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5. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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