3-(4-Fluorophenyl)-2-propenoic acid

C₉H₇FO₂CAS 459-32-5166.15 g/mol

Open in Covalent MOL file

Alkene Aryl halide Carboxylic acid

Properties

Molecular formula: C₉H₇FO₂
Molar mass: 166.15 g/mol
Exact mass: 166.0430 Da
Melting point: 209–210 °C (decomposes)
logP: 1.92Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed14.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

459-32-5

SMILES

O=C(O)C=Cc1ccc(F)cc1

InChIKey

ISMMYAZSUSYVQG-UHFFFAOYSA-N

InChI

InChI=1S/C9H7FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)

Weigh it out

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

Names and synonyms

6 names

2-Propenoic acid, 3-(4-fluorophenyl)-
Cinnamic acid, p-fluoro-
p-Fluorocinnamic acid
4-Fluorocinnamic acid
NSC 74070
3-(4-Fluorophenyl)acrylic acid

Work with 3-(4-Fluorophenyl)-2-propenoic 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

trans-4-Fluorocinnamic acid14290-86-9Defined stereoisomer

Similar compounds

p-Phenylenediacrylic acid16323-43-677 % similar 3,5-Difluorocinnamic acid147700-58-168 % similar 3,5-Difluorocinnamic acid84315-23-168 % similar trans-3,4-Difluorocinnamic acid112897-97-967 % similar 3-(4-Formylphenyl)-2-propenoic acid23359-08-265 % similar P-Coumaric acid501-98-465 % similar p-Coumaric acid7400-08-065 % similar Cinnamic acid140-10-363 % similar

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

Same formula

7-Fluoro-4-chromanone113209-68-0 4-Fluoro-7-hydroxy-1-indanone136191-16-7 (S)-5-Fluoro-3-methylisobenzofuran-1(3H)-one1803573-19-4 (2E)-3-(3-Fluorophenyl)-2-propenoic acid20595-30-6 2-Fluoro-3-phenyl-2-propenoic acid350-90-3 3-(2-Fluorophenyl)-2-propenoic acid451-69-4 3-(3-Fluorophenyl)-2-propenoic acid458-46-8

Elsewhere

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