chempirical

1-(3-Fluoro-4-methoxyphenyl)ethanone

C9H9FO2CAS 455-91-4168.17 g/mol

Open in Covalent MOL file
OOF
Aryl halideEtherKetone

Properties

Molecular formula
C9H9FO2
Molar mass
168.17 g/mol
Exact mass
168.0587 Da
Melting point
92 °C
Boiling point
147–148 °C (at 20 Torr)
logP
2.04Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
455-91-4
SMILES
COc1ccc(C(C)=O)cc1F
InChIKey
LQASUDVYVOFKNK-UHFFFAOYSA-N
InChI
InChI=1S/C9H9FO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3

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Names and synonyms

5 names
  • Ethanone, 1-(3-fluoro-4-methoxyphenyl)-
  • Acetophenone, 3′-fluoro-4′-methoxy-
  • 3′-Fluoro-4′-methoxyacetophenone
  • NSC 89731
  • 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one

Work with 1-(3-Fluoro-4-methoxyphenyl)ethanone

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

3,4-Dimethoxyacetophenone1131-62-070 % similar 1-(3,4-Difluorophenyl)ethanone369-33-569 % similar 3-Fluoro-4-methoxybenzoic acid403-20-365 % similar 1-(3-Hydroxy-4-methoxyphenyl)ethanone6100-74-962 % similar Apocynin498-02-258 % similar 1-(4-Methoxy-3-nitrophenyl)ethanone6277-38-955 % similar 3-Fluoro-4-methoxy-γ-oxobenzenebutanoic acid347-63-755 % similar 1-[3-Fluoro-4-(trifluoromethyl)phenyl]ethanone237761-81-854 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl o-fluorobenzoate443-26-5 Ethyl 3-fluorobenzoate451-02-5 Ethyl 4-fluorobenzoate451-46-7 3-(3-Fluorophenyl)propionic acid458-45-7 3-(4-Fluorophenyl)propionic acid459-31-4 1-(4-Fluoro-2-methoxyphenyl)ethanone51788-80-8 2-Fluoro-4-methylbenzeneacetic acid518070-28-5 1-(4-Fluoro-3-methoxyphenyl)ethanone64287-19-0

Elsewhere

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