2-bromo-5-methylphenol

• ChemBase ID: 180097
• Molecular Formular: C7H7BrO
• Molecular Mass: 187.03388
• Monoisotopic Mass: 185.96802684
• SMILES: c1(c(ccc(c1)C)Br)O
• Canonical SMILES: Cc1ccc(c(c1)O)Br
• InChI: InChI=1S/C7H7BrO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,1H3
• InChIKey: WWGPJMNOBVKDQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methylphenol
• IUPAC Traditional name: 2-bromo-5-methylphenol
• Synonyms: 2-Bromo-5-methylphenol; 2-Bromo-5-methyl-phenol

Database IDs

• CAS Number: 14847-51-9
• MDL Number: MFCD11100989
• PubChem SID: 164236007
• PubChem CID: 228638

CALCULATED PROPERTIES

• Acid pKa: 8.278982
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9511373
• LogD (pH = 7.4): 2.89833
• Log P: 2.9518545
• Molar Refractivity: 40.7029 cm^3
• Polarizability: 15.52385 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%