2,4,5-Trifluorophenylacetic acid

C₈H₅F₃O₂CAS 209995-38-0190.12 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₈H₅F₃O₂
Molar mass: 190.12 g/mol
Exact mass: 190.0242 Da
logP: 1.73Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Danger

H315 Causes skin irritation98% of notifiers
H318 Causes serious eye damage84% of notifiers
H319 Causes serious eye irritation16% of notifiers
H335 May cause respiratory irritation98% of notifiers

Aggregated from 50 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, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

209995-38-0

SMILES

O=C(O)Cc1cc(F)c(F)cc1F

InChIKey

YSQLGGQUQDTBSL-UHFFFAOYSA-N

InChI

InChI=1S/C8H5F3O2/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3H,2H2,(H,12,13)

Weigh it out

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

Names and synonyms

4 names

(2,4,5-Trifluorophenyl)acetic acid
Benzeneacetic acid, 2,4,5-trifluoro-
2,4,5-Trifluorobenzeneacetic acid
2-(2,4,5-Trifluorophenyl)acetic acid

Work with 2,4,5-Trifluorophenylacetic 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-Bromo-4,5-difluorophenylacetic acid883502-07-669 % similar 2,4-Difluorophenylacetic acid81228-09-364 % similar 2,5-Difluorobenzeneacetic acid85068-27-564 % similar 2-(4-Bromo-2-fluorophenyl)acetic acid114897-92-660 % similar 4-Chloro-2-fluorophenylacetic acid194240-75-060 % similar 2-(2-Fluoro-5-methylphenyl)acetic acid203314-27-660 % similar 2-Fluoro-4-methylbenzeneacetic acid518070-28-560 % similar (2-Fluorophenyl)acetic acid451-82-159 % similar

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

Same formula

2,4,5-Trifluoro-3-methylbenzoic acid112822-85-2 2,3,6-Trifluorophenylacetic acid114152-23-7 2-Methyl-3,4,6-trifluoro benzoic acid119916-22-2 2,3,5-Trifluorophenylacetic acid132992-28-0 3,4,5-Trifluorophenylacetic acid209991-62-8 2,4,6-Trifluorobenzeneacetic acid209991-63-9 4-Hydroxy-3-(trifluoromethyl)benzaldehyde220227-98-5 2-(2,3,4-Trifluorophenyl)acetic acid243666-12-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook