(2E)-3-[4-(Trifluoromethyl)phenyl]-2-propenoic acid

C₁₀H₇F₃O₂CAS 16642-92-5216.16 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Carboxylic acid

Properties

Molecular formula: C₁₀H₇F₃O₂
Molar mass: 216.16 g/mol
Exact mass: 216.0398 Da
Melting point: 202–205 °C
logP: 2.80Crippen 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 irritation97.9% of notifiers

Aggregated from 47 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

16642-92-5

SMILES

O=C(O)/C=C/c1ccc(C(F)(F)F)cc1

InChIKey

ANRMAUMHJREENI-ZZXKWVIFSA-N

InChI

InChI=1S/C10H7F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)/b6-3+

Weigh it out

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

Names and synonyms

12 names

2-Propenoic acid, 3-[4-(trifluoromethyl)phenyl]-, (2E)-
Cinnamic acid, p-(trifluoromethyl)-, (E)-
2-Propenoic acid, 3-[4-(trifluoromethyl)phenyl]-, (E)-
4-Trifluoromethyl-trans-cinnamic acid
trans-4-Trifluoromethylcinnamic acid
(E)-4-Trifluoromethylcinnamic acid
(E)-3-(4-(Trifluoromethyl)phenyl)acrylic acid
trans-3-(4-Trifluoromethylphenyl)acrylic acid
(E)-p-(Trifluoromethyl)cinnamic acid
(E)-3-(4-Trifluoromethylphenyl)-2-propenoic acid
(E)-3-(4-Trifluoromethylphenyl)acrylic acid
4-(Trifluoromethyl)cinnamic acid

Work with (2E)-3-[4-(Trifluoromethyl)phenyl]-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-(Trifluoromethyl)phenyl]prop-2-enoic acid2062-26-2Stereo not defined

Similar compounds

3,5-Bis(trifluoromethyl)cinnamic acid155814-20-371 % similar p-Phenylenediacrylic acid16323-43-669 % similar 4-tert-Butylcinnamic acid1208-65-766 % similar trans-4-Fluorocinnamic acid14290-86-962 % similar 3-(4-Fluorophenyl)-2-propenoic acid459-32-562 % similar 3-[4-(Trifluoromethoxy)phenyl]acrylic acid783-13-161 % similar 2-Fluoro-5-(trifluoromethyl)cinnamic acid247113-91-360 % similar 3-(4-Formylphenyl)-2-propenoic acid23359-08-259 % similar

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

Same formula

3-[2-(Trifluoromethyl)phenyl]-2-propenoic acid2062-25-1 4,4,4-Trifluoro-1-phenyl-1,3-butanedione326-06-7 3-(Trifluoromethyl)cinnamic acid779-89-5

Elsewhere

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