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

• ChemBase ID: 52987
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: C(O)c1c(ccc(c1)C(F)(F)F)Br
• Canonical SMILES: OCc1cc(ccc1Br)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3O/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3,13H,4H2
• InChIKey: RXASTJJSPATSHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 869725-53-1
• MDL Number: MFCD04973761
• PubChem SID: 162057750
• PubChem CID: 2756248

CALCULATED PROPERTIES

• Acid pKa: 14.684091
• 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: 17.15551 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%