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

C11H11ClO3CAS 33167-21-4226.66 g/mol

Open in Covalent MOL file
OOOCl
Aryl halideEsterKetone

Properties

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

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

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

Identifiers

CAS number
33167-21-4
SMILES
CCOC(=O)CC(=O)C1=CC(=CC=C1)Cl
InChIKey
WWFYJJHEBDWEJF-UHFFFAOYSA-N
InChI
InChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3

Weigh it out

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Names and synonyms

1 names
  • Ethyl 3-(3-chlorophenyl)-3-oxopropanoate

Work with 3-(3-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-(3-Bromo-phenyl)-3-oxo-propionic acid ethyl ester21575-91-771 % similar 3-(3-Fluoro-phenyl)-3-oxo-propionic acid ethyl ester33166-77-771 % similar 3-Oxo-3-M-tolyl-propionic acid ethyl ester33166-79-971 % similar Ethyl benzoylacetate94-02-068 % similar 3-(3-Methoxy-phenyl)-3-oxo-propionic acid ethyl ester27834-99-767 % similar Ethyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate1717-42-664 % similar Ethyl m-chlorobenzoate1128-76-363 % similar Ethyl 3-nitro-β-oxobenzenepropanoate52119-38-762 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl ester2881-63-2

Elsewhere

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