2-Bromo-4-(trifluoromethyl)benzoic acid

C₈H₄BrF₃O₂CAS 328-89-2269.02 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Carboxylic acid

Properties

Molecular formula: C₈H₄BrF₃O₂
Molar mass: 269.02 g/mol
Exact mass: 267.9347 Da
Melting point: 182–183 °C
logP: 3.17Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed22.2% of notifiers
H312 Harmful in contact with skin11.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled11.1% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 9 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

328-89-2

SMILES

O=C(O)c1ccc(C(F)(F)F)cc1Br

InChIKey

SINIIFNWZPCJGU-UHFFFAOYSA-N

InChI

InChI=1S/C8H4BrF3O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 2-bromo-4-(trifluoromethyl)-
p-Toluic acid, 2-bromo-α,α,α-trifluoro-

Work with 2-Bromo-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-(Trifluoromethyl)phthalic acid835-58-571 % similar 2,4-Bis(trifluoromethyl)benzoic acid32890-87-267 % similar 2-Fluoro-4-(trifluoromethyl)benzoic acid115029-24-865 % similar 2-Hydroxy-4-(trifluoromethyl)benzoic acid328-90-565 % similar 4-(Trifluoromethyl)anthranilic acid402-13-165 % similar 2-Chloro-4-trifluoromethylbenzoic acid23228-45-763 % similar 2-Iodo-4-trifluoromethyl-benzoic acid54507-44-763 % similar 2,5-Bis(trifluoromethyl)benzoic acid42580-42-762 % similar

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

Same formula

2-Bromo-5-(trifluoromethyl)benzoic acid1483-56-3 4-Bromo-3-(trifluoromethyl)benzoic acid161622-14-6 2-Bromo-3-(trifluoromethyl)benzoic acid177420-63-2 4-Bromo-2-(trifluoromethoxy)benzaldehyde220996-80-5 4-Bromo-2-(trifluoromethyl) benzoic acid320-31-0 3-Bromo-5-(trifluoromethyl)benzoic acid328-67-6 3-Bromo-4-(trifluoromethyl)benzoic acid581813-17-4 5-Bromo-2-trifluoromethylbenzoic acid654-97-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook