(2E)-3-(4-Chloro-2-fluorophenyl)-2-propenoic acid

C₉H₆ClFO₂CAS 312693-55-3200.59 g/mol

Open in Covalent MOL file

Alkene Aryl halide Carboxylic acid

Properties

Molecular formula: C₉H₆ClFO₂
Molar mass: 200.59 g/mol
Exact mass: 200.0040 Da
logP: 2.58Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2
Double bonds: EE/Z, in SMILES order

Hazards

Warning

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

Aggregated from 39 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

312693-55-3

SMILES

O=C(O)/C=C/c1ccc(Cl)cc1F

InChIKey

FVLPOWWRHAOKMT-DUXPYHPUSA-N

InChI

InChI=1S/C9H6ClFO2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+

Weigh it out

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

Names and synonyms

2 names

2-Propenoic acid, 3-(4-chloro-2-fluorophenyl)-, (2E)-
(E)-3-(4-Chloro-2-fluorophenyl)acrylic acid

Work with (2E)-3-(4-Chloro-2-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-(4-Chloro-2-fluorophenyl)-2-propenoic acid202982-65-8Stereo not defined

Similar compounds

2,4-Difluorocinnamic acid774-73-270 % similar 2,4-Difluorocinnamic acid94977-52-370 % similar 3-(2,4-Dichlorophenyl)-2-propenoic acid1201-99-668 % similar trans-2,4-Dichlorocinnamic acid20595-45-368 % similar 3-(4-Bromo-2-fluorophenyl)-2-propenoic acid149947-19-365 % similar (2E)-3-(2,5-Dichlorophenyl)prop-2-enoic acid20595-47-564 % similar 2,4,5-Trifluorocinnamic acid247170-17-862 % similar 3-(2-Fluorophenyl)-2-propenoic acid451-69-461 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-4-fluorocinnamic acid133220-86-7 3-Chloro-4-fluorocinnamic acid155814-22-5 trans-2-Chloro-6-fluorocinnamic acid392-22-3

Elsewhere

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