2-bromo-5-(trifluoromethoxy)benzoic acid

• ChemBase ID: 93881
• Molecular Formular: C8H4BrF3O3
• Molecular Mass: 285.0147696
• Monoisotopic Mass: 283.92959065
• SMILES: O=C(c1cc(ccc1Br)OC(F)(F)F)O
• Canonical SMILES: OC(=O)c1cc(ccc1Br)OC(F)(F)F
• InChI: InChI=1S/C8H4BrF3O3/c9-6-2-1-4(15-8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14)
• InChIKey: QIUVPBVZKOVBSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 2-bromo-5-(trifluoromethoxy)benzoic acid
• Synonyms: 2-Bromo-5-(trifluoromethoxy)benzoic acid

Database IDs

• CAS Number: 403646-48-0
• MDL Number: MFCD07368726
• PubChem SID: 162080536
• PubChem CID: 2783313

CALCULATED PROPERTIES

• Acid pKa: 2.9862602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3556107
• LogD (pH = 7.4): 0.3544927
• Log P: 3.830693
• Molar Refractivity: 44.0073 cm^3
• Polarizability: 18.062885 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-78°C

Safety Information

• Storage Warning: Irritant