[2-bromo-5-(trifluoromethoxy)phenyl]methanol

• ChemBase ID: 93859
• Molecular Formular: C8H6BrF3O2
• Molecular Mass: 271.0312496
• Monoisotopic Mass: 269.95032609
• SMILES: OCc1cc(ccc1Br)OC(F)(F)F
• Canonical SMILES: OCc1cc(ccc1Br)OC(F)(F)F
• InChI: InChI=1S/C8H6BrF3O2/c9-7-2-1-6(3-5(7)4-13)14-8(10,11)12/h1-3,13H,4H2
• InChIKey: OALBWTKTAWWYBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-bromo-5-(trifluoromethoxy)phenyl]methanol
• IUPAC Traditional name: [2-bromo-5-(trifluoromethoxy)phenyl]methanol
• Synonyms: 4-Bromo-3-(hydroxymethyl)-alpha,alpha,alpha-trifluoroanisole, [2-Bromo-5-(trifluoromethoxy)phenyl]methanol; 4-Bromo-3-(hydroxymethyl) trifluoromethyl ether; 2-Bromo-5-(trifluoromethoxy)benzyl alcohol

Database IDs

• CAS Number: 886763-15-1
• MDL Number: MFCD07368723
• PubChem SID: 162080517
• PubChem CID: 2783310

CALCULATED PROPERTIES

• Acid pKa: 14.673256
• 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: 17.971556 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant