(4-bromo-2-methylphenyl)methanol

• ChemBase ID: 89832
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: OCc1c(cc(cc1)Br)C
• Canonical SMILES: OCc1ccc(cc1C)Br
• InChI: InChI=1S/C8H9BrO/c1-6-4-8(9)3-2-7(6)5-10/h2-4,10H,5H2,1H3
• InChIKey: IFKWLKCPUIQXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-methylphenyl)methanol
• IUPAC Traditional name: (4-bromo-2-methylphenyl)methanol
• Synonyms: (4-bromo-2-methylphenyl)methanol; (4-Bromo-2-methylphenyl)methanol; 5-Bromo-2-(hydroxymethyl)toluene; 4-Bromo-2-methylbenzyl alcohol

Database IDs

• CAS Number: 17100-58-2
• MDL Number: MFCD11847398
• PubChem SID: 162076687
• PubChem CID: 22280088

CALCULATED PROPERTIES

• Acid pKa: 14.992604
• 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: 17.336819 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C; 75°C
• Hydrophobicity(logP): 2.416

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

Product Information

• Purity: 95%