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

• ChemBase ID: 162926
• Molecular Formular: C9H11BrO3
• Molecular Mass: 247.08584
• Monoisotopic Mass: 245.98915621
• SMILES: c1(c(ccc(c1Br)CO)OC)OC
• Canonical SMILES: COc1c(OC)ccc(c1Br)CO
• InChI: InChI=1S/C9H11BrO3/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-4,11H,5H2,1-2H3
• InChIKey: PYTZALKMXNKAMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-3,4-dimethoxyphenyl)methanol
• IUPAC Traditional name: (2-bromo-3,4-dimethoxyphenyl)methanol
• Synonyms: 2-Bromo-3,4-dimethoxy-benzenemethanol; 2-Bromoveratryl Alcohol

Database IDs

• CAS Number: 72912-38-0
• PubChem SID: 162257061
• PubChem CID: 13697576

CALCULATED PROPERTIES

• Acid pKa: 14.741609
• 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: 20.730623 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B688980

Meconin (M202900) intermediate. Used in the preparation of isoquinoline and dibenzoquinolizine derivatives as antibacterial agents.