Ethyl 4-fluoro-β-oxobenzenepropanoate

C₁₁H₁₁FO₃CAS 1999-00-4210.20 g/mol

Open in Covalent MOL file

Aryl halide Ester Ketone

Properties

Molecular formula: C₁₁H₁₁FO₃
Molar mass: 210.20 g/mol
Exact mass: 210.0692 Da
Boiling point: 104–105 °C (at 0.6 Torr)
logP: 1.96Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1999-00-4

SMILES

CCOC(=O)CC(=O)c1ccc(F)cc1

InChIKey

SJUXLKYJKQBZLM-UHFFFAOYSA-N

InChI

InChI=1S/C11H11FO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3

Weigh it out

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

Names and synonyms

12 names

Benzenepropanoic acid, 4-fluoro-β-oxo-, ethyl ester
Acetic acid, (p-fluorobenzoyl)-, ethyl ester
Ethyl (p-fluorobenzoyl)acetate
Ethyl α-(p-fluorobenzoyl)acetate
Ethyl (4-fluorobenzoyl)acetate
Ethyl 3-oxo-3-(4-fluorophenyl)propionate
Ethyl 3-(4-fluorophenyl)-3-oxopropanoate
Ethyl 2-(4-fluorobenzoyl)acetate
Ethyl 3-(4-fluorophenyl)-3-oxopropionate
3-(4-Fluorophenyl)-3-oxopropanoic acid ethyl ester
Ethyl 2-(p-fluorobenzoyl)acetate
(4-Fluorobenzoyl)acetic acid ethyl ester

Work with Ethyl 4-fluoro-β-oxobenzenepropanoate

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 3-(4-bromophenyl)-3-oxopropanoate26510-95-268 % similar 3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl ester2881-63-268 % similar Methyl 4-fluoro-β-oxobenzenepropanoate63131-29-368 % similar Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate106263-53-068 % similar Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-667 % similar Ethyl 3-(4-pyridyl)-3-oxopropionate26377-17-366 % 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 3-(3-Fluoro-phenyl)-3-oxo-propionic acid ethyl ester33166-77-7

Elsewhere

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