Methyl 4-fluoro-β-oxobenzenepropanoate

C10H9FO3CAS 63131-29-3196.18 g/mol

Open in Covalent MOL file
OOOF
Aryl halideEsterKetone

Properties

Molecular formula
C10H9FO3
Molar mass
196.18 g/mol
Exact mass
196.0536 Da
logP
1.57Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 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
63131-29-3
SMILES
COC(=O)CC(=O)c1ccc(F)cc1
InChIKey
HGLVYXXPRSNKQN-UHFFFAOYSA-N
InChI
InChI=1S/C10H9FO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3

Weigh it out

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Names and synonyms

12 names
  • Benzenepropanoic acid, 4-fluoro-β-oxo-, methyl ester
  • Methyl (4-fluorobenzoyl)acetate
  • Methyl (p-fluorobenzoyl)acetate
  • 3-(4-Fluorophenyl)-3-oxo-propionic acid methyl ester
  • Methyl 2-(4-fluorobenzoyl)acetate
  • 4-Fluoro-β-oxobenzenepropanoic acid methyl ester
  • Methyl 3-(4-fluorophenyl)-3-oxopropanoate
  • Methyl 3-(4-fluorophenyl)-3-oxopropionate
  • 3-Oxo-3-(4-fluorophenyl)propionic acid methyl ester
  • Methyl 3-oxo-3-(4-fluorophenyl)propanoate
  • 3-(4-Fluorophenyl)-3-oxopropanoic acid methyl ester
  • Methyl 4-fluorobenzoylacetate

Work with Methyl 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

Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-468 % similar Methyl 4-methoxy-β-oxobenzenepropanoate22027-50-567 % similar Methyl 4-fluorobenzoate403-33-854 % similar 1-(4-Fluorophenyl)-1-propanone456-03-154 % similar Methyl β-oxo-3-pyridinepropanoate54950-20-854 % similar Methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate93618-66-752 % similar 1-(4-Fluorophenyl)-1-butanone582-83-251 % similar 2-Amino-4'-fluoroacetophenone369-43-750 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(4-Fluorobenzoyl)propionic acid366-77-8 6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid99199-60-7

Elsewhere

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