3-bromo-4-(trifluoromethyl)benzoic acid

• ChemBase ID: 288542
• Molecular Formular: C8H4BrF3O2
• Molecular Mass: 269.0153696
• Monoisotopic Mass: 267.93467603
• SMILES: O=C(O)c1ccc(C(F)(F)F)c(Br)c1
• Canonical SMILES: OC(=O)c1ccc(c(c1)Br)C(F)(F)F
• InChI: InChI=1S/C8H4BrF3O2/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H,13,14)
• InChIKey: OWNPWXHFRGDHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-bromo-4-(trifluoromethyl)benzoic acid
• Synonyms: 3-Bromo-4-(trifluoromethyl)benzoic acid

Database IDs

• CAS Number: 581813-17-4
• PubChem SID: 180674073
• PubChem CID: 22337570

CALCULATED PROPERTIES

• Acid pKa: 3.9075599
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6790205
• LogD (pH = 7.4): 0.06776076
• Log P: 3.2774298
• Molar Refractivity: 46.9107 cm^3
• Polarizability: 17.240038 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%