(3-bromo-4-methylphenyl)methanol

• ChemBase ID: 294758
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: Cc1c(Br)cc(CO)cc1
• Canonical SMILES: OCc1ccc(c(c1)Br)C
• InChI: InChI=1S/C8H9BrO/c1-6-2-3-7(5-10)4-8(6)9/h2-4,10H,5H2,1H3
• InChIKey: ZRBDUKUJADUIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-4-methylphenyl)methanol
• IUPAC Traditional name: (3-bromo-4-methylphenyl)methanol
• Synonyms: (3-Bromo-4-methylphenyl)methanol

Database IDs

• CAS Number: 68120-35-4
• MDL Number: MFCD12031922
• PubChem SID: 180680289
• PubChem CID: 12947381

CALCULATED PROPERTIES

• Acid pKa: 14.975732
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.48807
• LogD (pH = 7.4): 2.48807
• Log P: 2.48807
• Molar Refractivity: 45.5379 cm^3
• Polarizability: 17.337774 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%