chempirical

Ethyl 4-chloroacetoacetate

C6H9ClO3CAS 638-07-3164.58 g/mol

Open in Covalent MOL file
OOOCl
Alkyl halideEsterKetone

Properties

Molecular formula
C6H9ClO3
Molar mass
164.58 g/mol
Exact mass
164.0240 Da
Density
1.2182 g/mL (at 16 °C)
Melting point
−8 °C
Boiling point
107 °C (at 14 Torr)
logP
0.75Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Identifiers

CAS number
638-07-3
SMILES
CCOC(=O)CC(=O)CCl
InChIKey
OHLRLMWUFVDREV-UHFFFAOYSA-N
InChI
InChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3

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Type any one amount. The others follow from the molar mass and density.

Names and synonyms

14 names · show all
  • Butanoic acid, 4-chloro-3-oxo-, ethyl ester
  • Acetoacetic acid, 4-chloro-, ethyl ester
  • γ-Chloroacetoacetic acid ethyl ester
  • Ethyl γ-chloroacetoacetate
  • Ethyl ω-chloroacetoacetate
  • Ethyl 4-chloro-3-oxobutanoate
  • Ethyl 4-chloro-3-oxobutyrate
  • 4-Chloroacetoacetic acid ethyl ester
  • Ethyl (chloroacetyl)acetate
  • 4-Chloro-3-oxobutyric acid ethyl ester
  • 4-Chloro-3-oxobutanoic acid ethyl ester
  • 4-Chloro acetoethylacetate
  • Ethyl 3-oxo-4-chlorobutanoate
  • Ethyl chloroacetoacetate

Work with Ethyl 4-chloroacetoacetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diethyl 1,3-acetonedicarboxylate105-50-073 % similar Ethyl chloroacetate105-39-567 % similar Ethyl 3-oxopentanoate4949-44-466 % similar Diethyl malonate105-53-362 % similar Ethyl 4-bromoacetoacetate13176-46-061 % similar Ethyl 3-oxohexanoate3249-68-161 % similar Methyl 4-chloroacetoacetate32807-28-660 % similar Ethyl 3-chloro-3-oxopropanoate36239-09-555 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl succinyl chloride14794-31-1 Methyl 4-(chloroformyl)butyrate1501-26-4 2-(Acetyloxy)-2-methylpropanoyl chloride40635-66-3 Ethyl 2-chloroacetoacetate609-15-4 Methyl 4-chloro-3-methoxycrotonate85153-60-2

Elsewhere

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