3-(Trifluoromethoxy)cinnamic acid

C₁₀H₇F₃O₃CAS 168833-80-5232.16 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Carboxylic acid Ether

Properties

Molecular formula: C₁₀H₇F₃O₃
Molar mass: 232.16 g/mol
Exact mass: 232.0347 Da
logP: 2.68Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H301 Toxic if swallowed95.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 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

168833-80-5

SMILES

C1=CC(=CC(=C1)OC(F)(F)F)/C=C/C(=O)O

InChIKey

CLKZZEYGXRWYNI-SNAWJCMRSA-N

InChI

InChI=1S/C10H7F3O3/c11-10(12,13)16-8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+

Weigh it out

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

Work with 3-(Trifluoromethoxy)cinnamic 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-Methoxycinnamic acid17570-26-264 % similar 3-Methoxycinnamic acid6099-04-364 % similar 3-(Trifluoromethyl)cinnamic acid779-89-560 % similar (2E)-3-(3-Fluorophenyl)-2-propenoic acid20595-30-660 % similar 3-(3-Fluorophenyl)-2-propenoic acid458-46-860 % similar 3-(Trifluoromethoxy)benzaldehyde50823-91-156 % similar 3-(Trifluoromethoxy)benzaldehyde52771-21-856 % similar (2E)-3-(3-Chlorophenyl)-2-propenoic acid14473-90-655 % similar

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

Same formula

2-[4-(Trifluoromethoxy)phenyl]propanedial493036-48-9 3-[4-(Trifluoromethoxy)phenyl]acrylic acid783-13-1

Elsewhere

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