(3-bromo-2-methylphenyl)methanol

• ChemBase ID: 244495
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: c1(c(Br)cccc1CO)C
• Canonical SMILES: OCc1cccc(c1C)Br
• InChI: InChI=1S/C8H9BrO/c1-6-7(5-10)3-2-4-8(6)9/h2-4,10H,5H2,1H3
• InChIKey: XYDXDWXAAQXHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-2-methylphenyl)methanol
• IUPAC Traditional name: (3-bromo-2-methylphenyl)methanol
• Synonyms: (3-bromo-2-methylphenyl)methanol

Database IDs

• CAS Number: 83647-43-2
• MDL Number: MFCD11847531
• PubChem SID: 164300405
• PubChem CID: 10035697

CALCULATED PROPERTIES

• Acid pKa: 14.951663
• 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: 17.338095 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.416

Product Information

• Purity: 95%; 97%