3-(4-Fluorophenyl)propionic acid

C₉H₉FO₂CAS 459-31-4168.17 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₉H₉FO₂
Molar mass: 168.17 g/mol
Exact mass: 168.0587 Da
Melting point: 95 °C
Boiling point: 105–107 °C (at 22 Torr)
logP: 1.84Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation90% of notifiers

Aggregated from 10 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

459-31-4

SMILES

O=C(O)CCc1ccc(F)cc1

InChIKey

ZMKXWDPUXLPHCA-UHFFFAOYSA-N

InChI

InChI=1S/C9H9FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)

Weigh it out

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

Names and synonyms

8 names

Benzenepropanoic acid, 4-fluoro-
Hydrocinnamic acid, p-fluoro-
4-Fluorobenzenepropanoic acid
p-Fluorohydrocinnamic acid
3-(p-Fluorophenyl)propionic acid
3-(4-Fluorophenyl)propanoic acid
NSC 403021
4-Fluorobenzylacetic acid

Work with 3-(4-Fluorophenyl)propionic acid

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

4-(4-Fluorophenyl)butanoic acid589-06-079 % similar 4-Fluorobenzenepentanoic acid24484-22-877 % similar 1,4-Benzenedipropanoic acid4251-21-276 % similar (4-Fluorophenyl)acetic acid405-50-569 % similar Phloretic acid501-97-363 % similar 3-(4-Methylphenyl)propionic acid1505-50-661 % similar 3-(4-Bromophenyl)propionic acid1643-30-761 % similar 3-(4-Aminophenyl)propionic acid2393-17-161 % 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 1-(3-Fluoro-4-methoxyphenyl)ethanone455-91-4 3-(3-Fluorophenyl)propionic acid458-45-7 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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