2-(Trifluoromethyl)benzenepropanoic acid

C₁₀H₉F₃O₂CAS 94022-99-8218.18 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₁₀H₉F₃O₂
Molar mass: 218.18 g/mol
Exact mass: 218.0555 Da
logP: 2.72Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed91.3% of notifiers
H315 Causes skin irritation97.8% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

94022-99-8

SMILES

O=C(O)CCc1ccccc1C(F)(F)F

InChIKey

YTDVNFDGHHHPEE-UHFFFAOYSA-N

InChI

InChI=1S/C10H9F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-4H,5-6H2,(H,14,15)

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

Names and synonyms

3 names

Benzenepropanoic acid, 2-(trifluoromethyl)-
3-[2-(Trifluoromethyl)phenyl]propionic acid
3-(2-Trifluoromethylphenyl)propanoic acid

Work with 2-(Trifluoromethyl)benzenepropanoic 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

(2-(Trifluoromethyl)phenyl)acetic acid3038-48-071 % similar 3-(2-Fluorophenyl)propionic acid1643-26-159 % similar 3-(2-Bromophenyl)propionic acid15115-58-957 % similar Melilotic acid495-78-357 % similar 2-(Trifluoromethyl)benzeneethanol94022-96-556 % similar 3-(2-Chlorophenyl)propionic acid1643-28-355 % similar 3-(2-Methylphenyl)propionic acid22084-89-555 % similar 3-(1-Naphthyl)-propionic acid3243-42-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4'-Methoxy-3'-(trifluoromethyl)acetophenone149105-10-2 Methyl 2-methyl-3-(trifluoromethyl)benzoate346603-63-2 3-(4-(Trifluoromethyl)phenyl)propionic Acid53473-36-2 Ethyl o-(trifluoromethyl)benzoate577-62-8 Ethyl 4-trifluoromethylbenzoate583-02-8 3-(3-Trifluoromethylphenyl)propanoic acid585-50-2 Ethyl 3-(trifluoromethyl)benzoate76783-59-0

Elsewhere

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