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

• ChemBase ID: 289002
• Molecular Formular: C8H6BrF3O2
• Molecular Mass: 271.0312496
• Monoisotopic Mass: 269.95032609
• SMILES: OCc1cc(Br)ccc1OC(F)(F)F
• Canonical SMILES: OCc1cc(Br)ccc1OC(F)(F)F
• InChI: InChI=1S/C8H6BrF3O2/c9-6-1-2-7(5(3-6)4-13)14-8(10,11)12/h1-3,13H,4H2
• InChIKey: PMJMORZJWISOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-bromo-2-(trifluoromethoxy)phenyl]methanol
• IUPAC Traditional name: [5-bromo-2-(trifluoromethoxy)phenyl]methanol
• Synonyms: (5-Bromo-2-(trifluoromethoxy)phenyl)methanol

Database IDs

• CAS Number: 685126-86-7
• MDL Number: MFCD03701031
• PubChem SID: 180674533
• PubChem CID: 46835523

CALCULATED PROPERTIES

• Acid pKa: 14.549531
• 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: 17.970993 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%