3-Fluoro-4-(trifluoromethyl)benzoic acid

C₈H₄F₄O₂CAS 115754-21-7208.11 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Carboxylic acid

Properties

Molecular formula: C₈H₄F₄O₂
Molar mass: 208.11 g/mol
Exact mass: 208.0147 Da
logP: 2.54Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.9% of notifiers

Aggregated from 48 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

115754-21-7

SMILES

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

InChIKey

HRIHSNPFVGMAKX-UHFFFAOYSA-N

InChI

InChI=1S/C8H4F4O2/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H,13,14)

Weigh it out

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

Work with 3-Fluoro-4-(trifluoromethyl)benzoic 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-Fluoro-3-(trifluoromethyl)benzoic acid67515-55-376 % similar 3-Bromo-4-(trifluoromethyl)benzoic acid581813-17-467 % similar 3-Amino-4-(trifluoromethyl)benzoic acid125483-00-365 % similar 3,4-Difluorobenzoic acid455-86-764 % similar 3-Fluoro-4-(trifluoromethyl)benzoyl chloride216144-68-262 % similar 4-Hydroxy-3-(trifluoromethyl)benzoic acid220239-68-962 % similar 1-[3-Fluoro-4-(trifluoromethyl)phenyl]ethanone237761-81-862 % similar 4-Bromo-3-(trifluoromethyl)benzoic acid161622-14-661 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Fluoro-3-(trifluoromethyl)benzoic acid115029-22-6 2-Fluoro-5-(trifluoromethyl)benzoic acid115029-23-7 2-Fluoro-4-(trifluoromethyl)benzoic acid115029-24-8 4-Fluoro-2-(trifluoromethyl)benzoic acid141179-72-8 3-Fluoro-5-(trifluoromethyl)benzoic acid161622-05-5 2-Fluoro-6-(trifluoromethyl)benzoic acid32890-94-1 3-Fluoro-4-(trifluoromethoxy)benzaldehyde473917-15-6 Methyl 2,3,4,5-tetrafluorobenzoate5292-42-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook