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

C₉H₉FO₂CAS 455-91-4168.17 g/mol

Open in Covalent MOL file

Aryl halide Ether Ketone

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 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation98% of notifiers

Aggregated from 102 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

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

Weigh it out

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

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

1-(4-Fluoro-3-methoxyphenyl)ethanone64287-19-076 % similar 3,4-Dimethoxyacetophenone1131-62-070 % similar 1-(3,4-Difluorophenyl)ethanone369-33-569 % similar 3-Fluoro-4-methoxybenzoyl chloride3907-15-165 % similar 3-Fluoro-4-methoxybenzoic acid403-20-365 % similar 1-(3-Bromo-4-methoxyphenyl)ethanone35310-75-962 % similar 1-(3-Hydroxy-4-methoxyphenyl)ethanone6100-74-962 % similar 3'-Iodo-4'-methoxyacetophenone79324-77-962 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(2-Fluorophenyl)propionic acid1643-26-1 2-(2-Fluoro-5-methylphenyl)acetic acid203314-27-6 5'-Fluoro-2'-hydroxypropiophenone443-09-4 Ethyl o-fluorobenzoate443-26-5 5-Fluoro-2-methoxyacetophenone445-82-9 Ethyl 3-fluorobenzoate451-02-5 Ethyl 4-fluorobenzoate451-46-7 3-(3-Fluorophenyl)propionic acid458-45-7

Elsewhere

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