2-bromo-6-(trifluoromethyl)benzoic acid

• ChemBase ID: 95072
• Molecular Formular: C8H4BrF3O2
• Molecular Mass: 269.0153696
• Monoisotopic Mass: 267.93467603
• SMILES: FC(c1c(c(ccc1)Br)C(=O)O)(F)F
• Canonical SMILES: OC(=O)c1c(Br)cccc1C(F)(F)F
• InChI: InChI=1S/C8H4BrF3O2/c9-5-3-1-2-4(8(10,11)12)6(5)7(13)14/h1-3H,(H,13,14)
• InChIKey: AZERNJLIPMDNFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-bromo-6-(trifluoromethyl)benzoic acid
• Synonyms: 3-Bromo-2-carboxybenzotrifluoride; 2-Bromo-6-(trifluoromethyl)benzoic acid 97%

Database IDs

• CAS Number: 177420-64-3
• MDL Number: MFCD06253757
• PubChem SID: 162081723
• PubChem CID: 4737630

CALCULATED PROPERTIES

• Acid pKa: 2.285204
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23396051
• LogD (pH = 7.4): -0.2409014
• Log P: 3.2774298
• Molar Refractivity: 46.9107 cm^3
• Polarizability: 17.242338 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-128°C

Safety Information

• Storage Warning: Irritant