chempirical

Ethyl 2-chloroacetoacetate

C6H9ClO3CAS 609-15-4164.58 g/mol

Open in Covalent MOL file
OOClO
Alkyl halideEsterKetone

Properties

Molecular formula
C6H9ClO3
Molar mass
164.58 g/mol
Exact mass
164.0240 Da
Density
1.17 g/mL
Boiling point
88–89 °C (at 11 Torr)
logP
0.75Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
609-15-4
SMILES
CCOC(=O)C(Cl)C(C)=O
InChIKey
RDULEYWUGKOCMR-UHFFFAOYSA-N
InChI
InChI=1S/C6H9ClO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3

Weigh it out

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

Names and synonyms

12 names
  • Butanoic acid, 2-chloro-3-oxo-, ethyl ester
  • Acetoacetic acid, 2-chloro-, ethyl ester
  • Ethyl 2-chloracetoacetate
  • Ethyl α-chloroacetoacetate
  • 2-Chloroacetoacetic acid ethyl ester
  • 2-Chloro-3-oxobutyric acid ethyl ester
  • Ethyl 2-chloro-3-oxobutanoate
  • 2-Chloro-3-oxobutanoic acid ethyl ester
  • Ethyl 2-chloro-3-oxobutyrate
  • Ethyl α-chloroacetylacetate
  • A 21960
  • NSC 78426

Work with Ethyl 2-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

1,3-Diethyl 2-chloropropanedioate14064-10-974 % similar Ethyl diacetylacetate603-69-063 % similar Ethyl 2-methylacetoacetate609-14-359 % similar Methyl 2-chloroacetoacetate4755-81-158 % similar Ethyl 2-fluoro-3-oxobutanoate1522-41-458 % similar Ethyl 2-ethylacetoacetate607-97-658 % similar Ethyl 2-chloropropionate535-13-753 % similar Diethyl 2-acetylsuccinate1115-30-653 % 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 4-chloroacetoacetate638-07-3 Methyl 4-chloro-3-methoxycrotonate85153-60-2

Elsewhere

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