4-bromo-2-methoxy-6-methylphenol

• ChemBase ID: 63606
• Molecular Formular: C8H9BrO2
• Molecular Mass: 217.05986
• Monoisotopic Mass: 215.97859153
• SMILES: c1(c(O)c(OC)cc(Br)c1)C
• Canonical SMILES: COc1cc(Br)cc(c1O)C
• InChI: InChI=1S/C8H9BrO2/c1-5-3-6(9)4-7(11-2)8(5)10/h3-4,10H,1-2H3
• InChIKey: UGZGMKGTJRTCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methoxy-6-methylphenol
• IUPAC Traditional name: 4-bromo-2-methoxy-6-methylphenol
• Synonyms: 4-Bromo-6-methyl-2-methoxyphenol

Database IDs

• CAS Number: 86232-54-4
• MDL Number: MFCD09263254
• PubChem SID: 162029345
• PubChem CID: 11252922

CALCULATED PROPERTIES

• Acid pKa: 9.92384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.794167
• LogD (pH = 7.4): 2.7928934
• Log P: 2.7941833
• Molar Refractivity: 47.1661 cm^3
• Polarizability: 18.082617 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%