(4-bromo-3-methylphenyl)methanol

• ChemBase ID: 287794
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: OCc1ccc(Br)c(C)c1
• Canonical SMILES: OCc1ccc(c(c1)C)Br
• InChI: InChI=1S/C8H9BrO/c1-6-4-7(5-10)2-3-8(6)9/h2-4,10H,5H2,1H3
• InChIKey: HBSHHYYUASJVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 149104-89-2
• PubChem SID: 180673325
• PubChem CID: 10987288

CALCULATED PROPERTIES

• Acid pKa: 15.016553
• 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: 17.33779 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%