3-bromo-2-methylphenol

• ChemBase ID: 70130
• Molecular Formular: C7H7BrO
• Molecular Mass: 187.03388
• Monoisotopic Mass: 185.96802684
• SMILES: c1(c(c(ccc1)Br)C)O
• Canonical SMILES: Cc1c(O)cccc1Br
• InChI: InChI=1S/C7H7BrO/c1-5-6(8)3-2-4-7(5)9/h2-4,9H,1H3
• InChIKey: WPDXAMRGYMDTOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methylphenol
• IUPAC Traditional name: 3-bromo-2-methylphenol
• Synonyms: 3-Bromo-2-methylphenol; 3-BroMo-2-Methyl phenol

Database IDs

• CAS Number: 7766-23-6
• MDL Number: MFCD11100990
• PubChem SID: 162035855
• PubChem CID: 11171430

CALCULATED PROPERTIES

• Acid pKa: 9.2937
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.951785
• LogD (pH = 7.4): 2.946374
• Log P: 2.9518545
• Molar Refractivity: 40.7029 cm^3
• Polarizability: 15.51912 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+%; 98%