(4-bromo-3,5-dimethoxyphenyl)methanol

• ChemBase ID: 89294
• Molecular Formular: C9H11BrO3
• Molecular Mass: 247.08584
• Monoisotopic Mass: 245.98915621
• SMILES: OCc1cc(c(c(c1)OC)Br)OC
• Canonical SMILES: COc1cc(CO)cc(c1Br)OC
• InChI: InChI=1S/C9H11BrO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-4,11H,5H2,1-2H3
• InChIKey: TYICCDYGCBAFCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-3,5-dimethoxyphenyl)methanol
• IUPAC Traditional name: (4-bromo-3,5-dimethoxyphenyl)methanol
• Synonyms: (4-Bromo-3,5-dimethoxyphenyl)methanol; 4-Bromo-3,5-dimethoxybenzyl alcohol

Database IDs

• CAS Number: 61367-62-2
• MDL Number: MFCD06658150
• PubChem SID: 162076175
• PubChem CID: 11149289

CALCULATED PROPERTIES

• Acid pKa: 14.824654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6593062
• LogD (pH = 7.4): 1.6593062
• Log P: 1.6593062
• Molar Refractivity: 53.4231 cm^3
• Polarizability: 20.73522 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive