2-bromo-3-methylphenol

• ChemBase ID: 88382
• Molecular Formular: C7H7BrO
• Molecular Mass: 187.03388
• Monoisotopic Mass: 185.96802684
• SMILES: Oc1c(c(ccc1)C)Br
• Canonical SMILES: Brc1c(C)cccc1O
• InChI: InChI=1S/C7H7BrO/c1-5-3-2-4-6(9)7(5)8/h2-4,9H,1H3
• InChIKey: HUGNLEZLTOVJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methylphenol
• IUPAC Traditional name: 2-bromo-3-methylphenol
• Synonyms: 2-Bromo-3-hydroxytoluene; 2-Bromo-3-methylphenol; 2-Bromo-3-methyl-phenol

Database IDs

• CAS Number: 22061-78-5
• MDL Number: MFCD09991797
• PubChem SID: 162075341
• PubChem CID: 265090

CALCULATED PROPERTIES

• Acid pKa: 8.302263
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9511747
• LogD (pH = 7.4): 2.900963
• Log P: 2.9518545
• Molar Refractivity: 40.7029 cm^3
• Polarizability: 15.525213 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.854

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 95%; 95+%; 98%