2,3,6-Trifluorophenylacetic acid

C₈H₅F₃O₂CAS 114152-23-7190.12 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

Warning

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

Aggregated from 40 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

114152-23-7

SMILES

O=C(O)Cc1c(F)ccc(F)c1F

InChIKey

QRAZASHLGLHKEB-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

3 names

Benzeneacetic acid, 2,3,6-trifluoro-
2-(2,3,6-Trifluorophenyl)acetic acid
2,3,6-Trifluorobenzeneacetic acid

Work with 2,3,6-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

2,6-Difluorobenzeneacetic acid85068-28-668 % similar 2,3-Difluorobenzeneacetic acid145689-41-460 % similar 2,3,4,5,6-Pentafluorobenzeneacetic acid653-21-460 % similar 2-Chloro-6-fluorobenzeneacetic acid37777-76-758 % similar 2-Chloro-6-fluoro-3-methylphenylacetic acid261762-92-956 % similar (3,4-Difluorophenyl)acetic acid658-93-556 % similar 2-Fluoro-6-(trifluoromethyl)phenylacetic acid179946-32-854 % similar 2-(4-Bromo-2,6-difluorophenyl)acetic acid537033-54-853 % 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-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 2,4,5-Trifluorophenylacetic acid209995-38-0 4-Hydroxy-3-(trifluoromethyl)benzaldehyde220227-98-5 2-(2,3,4-Trifluorophenyl)acetic acid243666-12-8

Elsewhere

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