Cas no 20963-23-9 (Acetic acid, chlorooxo-, butyl ester)
20963-23-9 structure
Product Name:Acetic acid, chlorooxo-, butyl ester
CAS No:20963-23-9
MF:C6H9ClO3
MW:164.586861371994
CID:1396950
PubChem ID:13135075
Update Time:2025-04-20
Acetic acid, chlorooxo-, butyl ester Chemical and Physical Properties
Names and Identifiers
-
- Acetic acid, chlorooxo-, butyl ester
- butyl 2-chloro-2-oxoacetate
- butoxycarbonylformyl chloride
- DA-34999
- SCHEMBL7065654
- Butyl chloro(oxo)acetate
- 20963-23-9
- DTXSID40520999
-
- Inchi： 1S/C6H9ClO3/c1-2-3-4-10-6(9)5(7)8/h2-4H2,1H3
- InChI Key： FFYIWHUDKRDPBB-UHFFFAOYSA-N
- SMILES： ClC(C(=O)OCCCC)=O
Computed Properties
- Exact Mass: 164.02407
- Monoisotopic Mass: 164.0240218g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 10
- Rotatable Bond Count: 5
- Complexity: 133
- 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: 2.3
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37
Acetic acid, chlorooxo-, butyl ester Related Literature
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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