3-Fluoro-5-(trifluoromethyl)phenylacetic acid

C₉H₆F₄O₂CAS 195447-79-1222.14 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

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 6 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

195447-79-1

SMILES

C1=C(C=C(C=C1C(F)(F)F)F)CC(=O)O

InChIKey

LQIBHDUPSIQRPV-UHFFFAOYSA-N

InChI

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

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

Names and synonyms

1 names

2-[3-Fluoro-5-(trifluoromethyl)phenyl]acetic acid

Work with 3-Fluoro-5-(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

3,5-Bis(trifluoromethyl)phenylacetic acid85068-33-379 % similar 3,5-Difluorophenylacetic acid105184-38-170 % similar 3-Chloro-5-(trifluoromethyl)benzeneacetic acid886496-99-767 % similar [3-(Trifluoromethyl)phenyl]acetic acid351-35-962 % similar 4-(Trifluoromethyl)benzeneacetic acid32857-62-859 % similar 2-(3-Chloro-5-fluorophenyl)acetic acid202001-00-159 % similar 3-Fluoro-5-(trifluoromethyl)benzyl alcohol184970-29-457 % similar 3-Fluorophenylacetic acid331-25-955 % similar

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

Same formula

Ethyl 2,3,4,5-tetrafluorobenzoate122894-73-9 2-Fluoro-6-(trifluoromethyl)phenylacetic acid179946-32-8 4-Fluoro-2-(trifluoromethyl)benzeneacetic acid195447-80-4 4-Fluoro-3-(trifluoromethyl)benzeneacetic acid220227-47-4 3-Fluoro-4-(trifluoromethyl)phenylacetic acid238754-67-1 3-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde35295-35-3 4-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde35295-36-4

Elsewhere

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