Ethyl 4-chloroacetoacetate

C₆H₉ClO₃CAS 638-07-3164.58 g/mol

Open in Covalent MOL file

Alkyl halide Ester Ketone

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 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H310 Fatal in contact with skin28.6% of notifiers
H311 Toxic in contact with skin10.4% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H317 May cause an allergic skin reaction40.3% of notifiers
H318 Causes serious eye damage13% of notifiers
H411 Toxic to aquatic life with long lasting effects42.9% of notifiers

Aggregated from 77 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P272, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P361+P364, P362+P364, P363, P391, P405, P501

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

Weigh it out

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 4-methoxy-3-oxobutanoate66762-68-359 % 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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