3-(3-Fluorophenyl)propionic acid

C₉H₉FO₂CAS 458-45-7168.17 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
logP: 1.84Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed90.5% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage90.5% of notifiers
H335 May cause respiratory irritation98.6% of notifiers

Aggregated from 74 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

458-45-7

SMILES

O=C(O)CCc1cccc(F)c1

InChIKey

UBLMRADOKLXLCD-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

5 names

Benzenepropanoic acid, 3-fluoro-
Hydrocinnamic acid, m-fluoro-
3-Fluorobenzenepropanoic acid
m-Fluorohydrocinnamic acid
3-(3-Fluorophenyl)propanoic acid

Work with 3-(3-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

3-(3,5-Difluorophenyl)propionic acid84315-24-272 % similar 3-Fluorophenylacetic acid331-25-970 % similar 3-(4-Fluorophenyl)propionic acid459-31-469 % similar 3-(3-Aminophenyl)propionic acid1664-54-666 % similar 3-(3-Chlorophenyl)propanoic acid21640-48-266 % similar 3-(3'-Hydroxyphenyl)propionic acid621-54-566 % similar Phenylpropanoic acid501-52-065 % similar 3-(3-Methylphenyl)propionic acid3751-48-264 % 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 1-(3-Fluoro-4-methoxyphenyl)ethanone455-91-4

Elsewhere

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