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

• ChemBase ID: 67990
• Molecular Formular: C8H6BrF3O2
• Molecular Mass: 271.0312496
• Monoisotopic Mass: 269.95032609
• SMILES: C(O)c1c(cc(cc1)Br)OC(F)(F)F
• Canonical SMILES: OCc1ccc(cc1OC(F)(F)F)Br
• InChI: InChI=1S/C8H6BrF3O2/c9-6-2-1-5(4-13)7(3-6)14-8(10,11)12/h1-3,13H,4H2
• InChIKey: CMVFMHREHCVREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-bromo-2-(trifluoromethoxy)phenyl]methanol
• IUPAC Traditional name: [4-bromo-2-(trifluoromethoxy)phenyl]methanol
• Synonyms: (4-Bromo-2-(trifluoromethoxy)phenyl)methanol; 4-bromo-2-trifluoromethoxybenzyl alcohol

Database IDs

• CAS Number: 220996-81-6
• MDL Number: MFCD12546981
• PubChem SID: 162033722
• PubChem CID: 45789872

CALCULATED PROPERTIES

• Acid pKa: 14.600926
• 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: 17.971247 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%