(3-bromo-5-methoxyphenyl)methanol

• ChemBase ID: 299075
• Molecular Formular: C8H9BrO2
• Molecular Mass: 217.05986
• Monoisotopic Mass: 215.97859153
• SMILES: COc1cc(cc(c1)Br)CO
• Canonical SMILES: OCc1cc(OC)cc(c1)Br
• InChI: InChI=1S/C8H9BrO2/c1-11-8-3-6(5-10)2-7(9)4-8/h2-4,10H,5H2,1H3
• InChIKey: PPWBDINRNWYVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-5-methoxyphenyl)methanol
• IUPAC Traditional name: (3-bromo-5-methoxyphenyl)methanol
• Synonyms: 1-Bromo-3,5-dimethoxybenzene

Database IDs

• CAS Number: 20469-65-2
• MDL Number: MFCD06200685
• PubChem SID: 180684606
• PubChem CID: 10608788

CALCULATED PROPERTIES

• Acid pKa: 14.849624
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8169774
• LogD (pH = 7.4): 1.8169774
• Log P: 1.8169774
• Molar Refractivity: 46.9599 cm^3
• Polarizability: 18.157959 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-66°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%