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

C11H11FO3CAS 33166-77-7210.20 g/mol

Open in Covalent MOL file
OOOF
Aryl halideEsterKetone

Properties

Molecular formula
C11H11FO3
Molar mass
210.20 g/mol
Exact mass
210.0692 Da
logP
1.96Crippen 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
33166-77-7
SMILES
CCOC(=O)CC(=O)C1=CC(=CC=C1)F
InChIKey
MLABEWHVTXMKHP-UHFFFAOYSA-N
InChI
InChI=1S/C11H11FO3/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3

Weigh it out

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

Names and synonyms

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

Work with 3-(3-Fluoro-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-Oxo-3-M-tolyl-propionic acid ethyl ester33166-79-971 % similar 3-(3-Chloro-phenyl)-3-oxo-propionic acid ethyl ester33167-21-471 % similar Ethyl benzoylacetate94-02-068 % similar Ethyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate1717-42-668 % similar 3-(3-Methoxy-phenyl)-3-oxo-propionic acid ethyl ester27834-99-767 % similar Ethyl 3-fluorobenzoate451-02-563 % similar Ethyl 3-nitro-β-oxobenzenepropanoate52119-38-762 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(2-Fluoro-phenyl)-3-oxo-propionic acid ethyl ester1479-24-9 4-Fluoro-δ-oxobenzenepentanoic acid149437-76-3 Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook