4-Bromo-2-(trifluoromethyl) benzoic acid

C₈H₄BrF₃O₂CAS 320-31-0269.02 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
logP: 3.17Crippen 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 irritation87.5% of notifiers

Aggregated from 8 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

320-31-0

SMILES

C1=CC(=C(C=C1Br)C(F)(F)F)C(=O)O

InChIKey

JXHWAPDBDXPBEQ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

4-Bromo-2-(trifluoromethyl)benzoic acid

Work with 4-Bromo-2-(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-2-(trifluoromethyl)benzoic acid141179-72-869 % similar 4-Hydroxy-2-(trifluoromethyl)benzoic acid320-32-169 % similar 2,4-Bis(trifluoromethyl)benzoic acid32890-87-267 % similar 4-Methyl-2-(trifluoromethyl)benzoic acid120985-64-063 % similar 4-Chloro-2-(trifluoromethyl)benzoic acid142994-09-063 % similar 4-Amino-2-(trifluoromethyl)benzoic Acid393-06-663 % similar 4-Bromophthalic acid6968-28-162 % similar 4-Bromo-2-hydroxybenzoic acid1666-28-061 % 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 3-Bromo-5-(trifluoromethyl)benzoic acid328-67-6 2-Bromo-4-(trifluoromethyl)benzoic acid328-89-2 3-Bromo-4-(trifluoromethyl)benzoic acid581813-17-4 5-Bromo-2-trifluoromethylbenzoic acid654-97-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook