3-(4-(Trifluoromethyl)phenyl)propionic Acid

C₁₀H₉F₃O₂CAS 53473-36-2218.18 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

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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

53473-36-2

SMILES

C1=CC(=CC=C1CCC(=O)O)C(F)(F)F

InChIKey

OEIUMLSCWINLBB-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

4-(Trifluoromethyl)hydrocinnamic acid

Work with 3-(4-(Trifluoromethyl)phenyl)propionic 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

4-(Trifluoromethyl)benzeneacetic acid32857-62-872 % similar 1,4-Benzenedipropanoic acid4251-21-268 % similar 3-(4-Fluorophenyl)propionic acid459-31-461 % similar Phloretic acid501-97-358 % similar Phenylpropanoic acid501-52-056 % similar 3-(P-Tolyl)propionic acid1505-50-656 % similar 3-(4-Iodophenyl)propionic acid1643-29-456 % similar 3-(4-Bromophenyl)propionic acid1643-30-756 % 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 Ethyl o-(trifluoromethyl)benzoate577-62-8 Ethyl 4-trifluoromethylbenzoate583-02-8 3-(3-Trifluoromethylphenyl)propanoic acid585-50-2 Ethyl 3-(trifluoromethyl)benzoate76783-59-0 2-(Trifluoromethyl)benzenepropanoic acid94022-99-8

Elsewhere

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