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

C₉H₇FO₂CAS 20595-30-6166.15 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: 98–100 °C
logP: 1.92Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H301 Toxic if swallowed83.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 48 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

20595-30-6

SMILES

O=C(O)/C=C/c1cccc(F)c1

InChIKey

RTSIUKMGSDOSTI-SNAWJCMRSA-N

InChI

InChI=1S/C9H7FO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+

Weigh it out

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

Names and synonyms

8 names

2-Propenoic acid, 3-(3-fluorophenyl)-, (2E)-
Cinnamic acid, m-fluoro-, (E)-
2-Propenoic acid, 3-(3-fluorophenyl)-, (E)-
trans-3-Fluorocinnamic acid
(E)-m-Fluorocinnamic acid
trans-3-(3-Fluorophenyl)-2-propenoic acid
(E)-3-Fluorocinnamic acid
(E)-3-(3-Fluorophenyl)acrylic acid

Work with (2E)-3-(3-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.

3-(3-Fluorophenyl)-2-propenoic acid458-46-8Stereo not defined

Similar compounds

3,5-Difluorocinnamic acid147700-58-174 % similar 3,5-Difluorocinnamic acid84315-23-174 % similar trans-3,4-Difluorocinnamic acid112897-97-968 % similar (2E)-3-(3-Chlorophenyl)-2-propenoic acid14473-90-668 % similar trans-3-Hydroxycinnamic acid14755-02-368 % similar 3-(3-Chlorophenyl)-2-propenoic acid1866-38-268 % similar m-Coumaric acid588-30-768 % similar 3-Methylcinnamic acid14473-89-366 % 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 trans-4-Fluorocinnamic acid14290-86-9 (S)-5-Fluoro-3-methylisobenzofuran-1(3H)-one1803573-19-4 2-Fluoro-3-phenyl-2-propenoic acid350-90-3 3-(2-Fluorophenyl)-2-propenoic acid451-69-4 3-(4-Fluorophenyl)-2-propenoic acid459-32-5

Elsewhere

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