Methyl 4-chloroacetoacetate

C₅H₇ClO₃CAS 32807-28-6150.56 g/mol

Open in Covalent MOL file

Alkyl halide Ester Ketone

Properties

Molecular formula: C₅H₇ClO₃
Molar mass: 150.56 g/mol
Exact mass: 150.0084 Da
Density: 1.3048 g/mL (at 40 °C)
Boiling point: 96–97 °C (at 11 Torr)
logP: 0.36Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H314 Causes severe skin burns and eye damage29.3% of notifiers

Aggregated from 58 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, P501

Identifiers

CAS number

32807-28-6

SMILES

COC(=O)CC(=O)CCl

InChIKey

HFLMYYLFSNEOOT-UHFFFAOYSA-N

InChI

InChI=1S/C5H7ClO3/c1-9-5(8)2-4(7)3-6/h2-3H2,1H3

Weigh it out

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

Names and synonyms

12 names

Butanoic acid, 4-chloro-3-oxo-, methyl ester
Acetoacetic acid, 4-chloro-, methyl ester
γ-Chloroacetoacetic acid methyl ester
Methyl γ-chloroacetoacetate
Methyl ω-chloroacetoacetate
Methyl 3-oxo-4-chlorobutanoate
Methyl 4-chloro-3-oxobutyrate
Methyl 4-chloro-3-oxobutanoate
4-Chloro-3-oxobutanoic acid methyl ester
4-Chloro-3-oxo-butyric acid methyl ester
4-Chloroacetoacetic acid methyl ester
Methyl (chloroacetyl)acetate

Work with Methyl 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

1,5-Dimethyl 3-oxopentanedioate1830-54-271 % similar Methyl chloroacetate96-34-464 % similar Methyl 3-oxopentanoate30414-53-061 % similar Dimethyl 3-oxohexanedioate5457-44-361 % similar Ethyl 4-chloroacetoacetate638-07-360 % similar Methyl 4-methoxyacetoacetate41051-15-459 % similar Dimethyl malonate108-59-858 % similar Methyl 3-oxohexanoate30414-54-157 % similar

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

Same formula

Methyl succinyl chloride1490-25-1 Ethyl 2-chloro-3-oxopropanoate33142-21-1 Ethyl 3-chloro-3-oxopropanoate36239-09-5 (S)-(-)-2-Acetoxypropionyl chloride36394-75-9 1-(Acetyloxy)-3-chloro-2-propanone40235-68-5 Methyl 2-chloroacetoacetate4755-81-1

Elsewhere

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