3-bromo-5-methylphenol

• ChemBase ID: 68312
• Molecular Formular: C7H7BrO
• Molecular Mass: 187.03388
• Monoisotopic Mass: 185.96802684
• SMILES: c1(cc(cc(c1)C)Br)O
• Canonical SMILES: Cc1cc(O)cc(c1)Br
• InChI: InChI=1S/C7H7BrO/c1-5-2-6(8)4-7(9)3-5/h2-4,9H,1H3
• InChIKey: OTUYBYTUBWJBLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methylphenol
• IUPAC Traditional name: 3-bromo-5-methylphenol
• Synonyms: 3-Bromo-5-methylphenol

Database IDs

• CAS Number: 74204-00-5
• MDL Number: MFCD09038281
• PubChem SID: 162034044
• PubChem CID: 12648409

CALCULATED PROPERTIES

• Acid pKa: 8.99936
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9517179
• LogD (pH = 7.4): 2.94113
• Log P: 2.9518545
• Molar Refractivity: 40.7029 cm^3
• Polarizability: 15.517179 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%