chempirical

2-Bromo-5-(trifluoromethyl)benzoic acid

C8H4BrF3O2CAS 1483-56-3269.02 g/mol

Open in Covalent MOL file
OHOFFFBr
Alkyl halideAryl halideCarboxylic acid

Properties

Molecular formula
C8H4BrF3O2
Molar mass
269.02 g/mol
Exact mass
267.9347 Da
Melting point
116–117 °C
logP
3.17Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1483-56-3
SMILES
O=C(O)c1cc(C(F)(F)F)ccc1Br
InChIKey
REBQGRPKXYIJDC-UHFFFAOYSA-N
InChI
InChI=1S/C8H4BrF3O2/c9-6-2-1-4(8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14)

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Names and synonyms

2 names
  • Benzoic acid, 2-bromo-5-(trifluoromethyl)-
  • m-Toluic acid, 6-bromo-α,α,α-trifluoro-

Work with 2-Bromo-5-(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 2,5-Bis(trifluoromethyl)benzoic acid42580-42-767 % similar 2-Fluoro-5-(trifluoromethyl)benzoic acid115029-23-765 % similar 2-Hydroxy-5-trifluoromethyl benzoic acid79427-88-665 % similar 2-Methyl-5-(trifluoromethyl)benzoic acid13055-63-563 % similar 2-Chloro-5-(trifluoromethyl)benzoic acid657-06-763 % similar 2-Iodo-5-(trifluoromethyl)benzoic acid702641-04-163 % similar 2-Amino-5-(trifluoromethyl)benzoic acid83265-53-663 % similar

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

Same formula

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 2-Bromo-4-(trifluoromethyl)benzoic acid328-89-2 3-Bromo-4-(trifluoromethyl)benzoic acid581813-17-4 5-Bromo-2-trifluoromethylbenzoic acid654-97-7

Elsewhere

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