3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl ester

C₁₁H₁₁ClO₃CAS 2881-63-2226.66 g/mol

Open in Covalent MOL file

Aryl halide Ester Ketone

Properties

Molecular formula: C₁₁H₁₁ClO₃
Molar mass: 226.66 g/mol
Exact mass: 226.0397 Da
logP: 2.48Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2881-63-2

SMILES

CCOC(=O)CC(=O)C1=CC=C(C=C1)Cl

InChIKey

DGCZHKABHPDNCC-UHFFFAOYSA-N

InChI

InChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3

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Names and synonyms

1 names

Ethyl 3-(4-chlorophenyl)-3-oxopropanoate

Work with 3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl ester

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

3-Oxo-3-P-tolyl-propionic acid ethyl ester27835-00-370 % similar Ethyl benzoylacetate94-02-069 % similar Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-468 % similar Ethyl 3-(4-bromophenyl)-3-oxopropanoate26510-95-268 % similar Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-667 % similar Ethyl 3-(4-pyridyl)-3-oxopropionate26377-17-366 % similar Ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate101498-88-865 % similar Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate106263-53-063 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(3-Chloro-phenyl)-3-oxo-propionic acid ethyl ester33167-21-4

Elsewhere

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