(6-bromo-3-methoxy-2-methylphenyl)methanol

• ChemBase ID: 65427
• Molecular Formular: C9H11BrO2
• Molecular Mass: 231.08644
• Monoisotopic Mass: 229.99424159
• SMILES: c1(c(c(ccc1Br)OC)C)CO
• Canonical SMILES: COc1ccc(c(c1C)CO)Br
• InChI: InChI=1S/C9H11BrO2/c1-6-7(5-11)8(10)3-4-9(6)12-2/h3-4,11H,5H2,1-2H3
• InChIKey: OHRSMCHEHNKULS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-3-methoxy-2-methylphenyl)methanol
• IUPAC Traditional name: (6-bromo-3-methoxy-2-methylphenyl)methanol
• Synonyms: (6-Bromo-3-methoxy-2-methylphenyl)methanol

Database IDs

• CAS Number: 110451-91-7
• MDL Number: MFCD21333200
• PubChem SID: 162031166
• PubChem CID: 66545090

CALCULATED PROPERTIES

• Acid pKa: 14.751243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3303988
• LogD (pH = 7.4): 2.3303988
• Log P: 2.3303988
• Molar Refractivity: 52.0011 cm^3
• Polarizability: 19.899443 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 90 °C; 87-90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 97%