3-Fluoro-4-(trifluoromethyl)phenylacetic acid

C₉H₆F₄O₂CAS 238754-67-1222.14 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Carboxylic acid

Properties

Molecular formula: C₉H₆F₄O₂
Molar mass: 222.14 g/mol
Exact mass: 222.0304 Da
logP: 2.47Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed14.3% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 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

238754-67-1

SMILES

C1=CC(=C(C=C1CC(=O)O)F)C(F)(F)F

InChIKey

ZFOWDXKJQNNLMW-UHFFFAOYSA-N

InChI

InChI=1S/C9H6F4O2/c10-7-3-5(4-8(14)15)1-2-6(7)9(11,12)13/h1-3H,4H2,(H,14,15)

Weigh it out

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

Work with 3-Fluoro-4-(trifluoromethyl)phenylacetic 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

(3,4-Difluorophenyl)acetic acid658-93-566 % similar 3-Fluoro-4-hydroxybenzeneacetic acid458-09-361 % similar 4-(Trifluoromethyl)benzeneacetic acid32857-62-859 % similar 2-(4-Chloro-3-fluorophenyl)acetic acid883500-51-459 % similar 2-(4-Bromo-3-fluorophenyl)acetic acid942282-40-859 % similar [3-(Trifluoromethyl)phenyl]acetic acid351-35-957 % similar 2,5-Bis(trifluoromethyl)benzeneacetic acid302912-02-356 % similar 4-(Bromomethyl)-2-fluoro-1-(trifluoromethyl)benzene213203-65-755 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 2H-tetrafluorobenzoate122894-73-9 2-Fluoro-6-(trifluoromethyl)phenylacetic acid179946-32-8 3-Fluoro-5-(trifluoromethyl)phenylacetic acid195447-79-1 4-Fluoro-2-(trifluoromethyl)benzeneacetic acid195447-80-4 4-Fluoro-3-(trifluoromethyl)benzeneacetic acid220227-47-4 3-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde35295-35-3 4-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde35295-36-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook