Cas no 70697-72-2 (Butanoic acid,2-chloro-3-oxo-, 1-methylethyl ester)
70697-72-2 structure
Product Name:Butanoic acid,2-chloro-3-oxo-, 1-methylethyl ester
CAS No:70697-72-2
MF:C7H11ClO3
MW:178.613441705704
CID:573776
PubChem ID:3018025
Update Time:2025-04-19
Butanoic acid,2-chloro-3-oxo-, 1-methylethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Butanoic acid,2-chloro-3-oxo-, 1-methylethyl ester
- isopropyl 2-chloro-3-oxobutanoate
- isopropyl 2-chloroacetoacetate
- propan-2-yl 2-chloro-3-oxobutanoate
- 1-methylethyl 2-chloro-3-oxobutanoate
- 1-methylethyl 4-chloro-3-oxobutanoate
- 70697-72-2
- DTXSID10990948
- FT-0705777
- SCHEMBL10808355
- Butanoic acid, 2-chloro-3-oxo-, 1-methylethyl ester
- EINECS 274-781-3
-
- Inchi： 1S/C7H11ClO3/c1-4(2)11-7(10)6(8)5(3)9/h4,6H,1-3H3
- InChI Key： XHUMMHPAJGZLFR-UHFFFAOYSA-N
- SMILES： ClC(C(C)=O)C(=O)OC(C)C
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: 165
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: 5
- XLogP3: 1.5
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37
Butanoic acid,2-chloro-3-oxo-, 1-methylethyl ester Related Literature
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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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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