[3-bromo-5-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 286689
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: OCc1cc(C(F)(F)F)cc(Br)c1
• Canonical SMILES: OCc1cc(Br)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3O/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-3,13H,4H2
• InChIKey: MPYFWGBMAYFJOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-bromo-5-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [3-bromo-5-(trifluoromethyl)phenyl]methanol
• Synonyms: (3-Bromo-5-(trifluoromethyl)phenyl)methanol

Database IDs

• CAS Number: 172023-97-1
• PubChem SID: 180672220
• PubChem CID: 29919767

CALCULATED PROPERTIES

• Acid pKa: 14.812908
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.852497
• LogD (pH = 7.4): 2.852497
• Log P: 2.852497
• Molar Refractivity: 46.4704 cm^3
• Polarizability: 17.154755 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%