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

• ChemBase ID: 71443
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: C(O)c1cc(c(cc1)C(F)(F)F)Br
• Canonical SMILES: OCc1ccc(c(c1)Br)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3O/c9-7-3-5(4-13)1-2-6(7)8(10,11)12/h1-3,13H,4H2
• InChIKey: JYYKPISNWWYHOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-bromo-4-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [3-bromo-4-(trifluoromethyl)phenyl]methanol
• Synonyms: 3-Bromo-4-(trifluoromethyl)benzyl alcohol

Database IDs

• CAS Number: 372120-54-2
• MDL Number: MFCD13185397
• PubChem SID: 162037033
• PubChem CID: 11391180

CALCULATED PROPERTIES

• Acid pKa: 14.877238
• 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: 17.15607 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 98%