Cas no 53075-12-0 (Propanoic acid, 3-chloro-3-oxo-, 1,1-dimethylethyl ester)
53075-12-0 structure
Product Name:Propanoic acid, 3-chloro-3-oxo-, 1,1-dimethylethyl ester
CAS No:53075-12-0
MF:C7H11ClO3
MW:178.613441705704
CID:358110
PubChem ID:15280823
Update Time:2025-04-19
Propanoic acid, 3-chloro-3-oxo-, 1,1-dimethylethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Propanoic acid, 3-chloro-3-oxo-, 1,1-dimethylethyl ester
- tert-butyl 3-chloro-3-oxopropanoate
- DTXSID60570951
- SCHEMBL10410840
- 53075-12-0
-
- Inchi： 1S/C7H11ClO3/c1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3
- InChI Key： CFEJHPCHFREQTC-UHFFFAOYSA-N
- SMILES： ClC(CC(=O)OC(C)(C)C)=O
Computed Properties
- Exact Mass: 178.03973
- Monoisotopic Mass: 178.0396719g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 4
- Complexity: 169
- 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: 1.8
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37
Propanoic acid, 3-chloro-3-oxo-, 1,1-dimethylethyl ester Related Literature
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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M. Sheykhan,S. Khani,S. Shaabanzadeh,M. Joafshan Green Chem., 2017,19, 5940-5948
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Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
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