4-bromo-2,6-dimethoxyphenol

• ChemBase ID: 242010
• Molecular Formular: C8H9BrO3
• Molecular Mass: 233.05926
• Monoisotopic Mass: 231.97350615
• SMILES: c1(c(cc(cc1OC)Br)OC)O
• Canonical SMILES: COc1cc(Br)cc(c1O)OC
• InChI: InChI=1S/C8H9BrO3/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4,10H,1-2H3
• InChIKey: VKXCKVRDDDEQOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-dimethoxyphenol
• IUPAC Traditional name: 4-bromo-2,6-dimethoxyphenol
• Synonyms: 4-bromo-2,6-dimethoxyphenol

Database IDs

• MDL Number: MFCD18483099
• PubChem SID: 164297920
• PubChem CID: 14845876

CALCULATED PROPERTIES

• Acid pKa: 8.918219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.122926
• LogD (pH = 7.4): 2.110214
• Log P: 2.1230905
• Molar Refractivity: 48.5881 cm^3
• Polarizability: 18.91339 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%