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

• ChemBase ID: 94857
• Molecular Formular: C8H6BrF3O2
• Molecular Mass: 271.0312496
• Monoisotopic Mass: 269.95032609
• SMILES: OCc1ccc(c(c1)Br)OC(F)(F)F
• Canonical SMILES: OCc1ccc(c(c1)Br)OC(F)(F)F
• InChI: InChI=1S/C8H6BrF3O2/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3,13H,4H2
• InChIKey: YAUHBCKVTDXCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-bromo-4-(trifluoromethoxy)phenyl]methanol
• IUPAC Traditional name: [3-bromo-4-(trifluoromethoxy)phenyl]methanol
• Synonyms: [3-Bromo-4-(trifluoromethoxy)phenyl]methanol; 3-Bromo-4-(trifluoromethoxy)benzyl alcohol 98%

Database IDs

• CAS Number: 85366-65-0
• MDL Number: MFCD07777125
• PubChem SID: 162081511
• PubChem CID: 26597851

CALCULATED PROPERTIES

• Acid pKa: 14.894749
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4057603
• LogD (pH = 7.4): 3.4057603
• Log P: 3.4057603
• Molar Refractivity: 43.567 cm^3
• Polarizability: 17.977148 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant