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

• ChemBase ID: 98717
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: OCc1cc(c(cc1)Br)C(F)(F)F
• Canonical SMILES: OCc1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C8H6BrF3O/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3,13H,4H2
• InChIKey: JZNXJKZTUXTCPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-bromo-3-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [4-bromo-3-(trifluoromethyl)phenyl]methanol
• Synonyms: [4-Bromo-3-(trifluoromethyl)phenyl]methanol; 2-Bromo-5-(hydroxymethyl)benzotrifluoride; 4-Bromo-3-(trifluoromethyl)benzyl alcohol 98%

Database IDs

• MDL Number: MFCD08059129
• PubChem SID: 162085097
• PubChem CID: 45933700

CALCULATED PROPERTIES

• Acid pKa: 14.860384
• 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: 17.156048 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65°C

Safety Information

• Storage Warning: Irritant/Light Sensitive