2-bromo-4,6-dimethoxybenzaldehyde

• ChemBase ID: 238372
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1(c(cc(cc1OC)OC)Br)C=O
• Canonical SMILES: COc1cc(OC)cc(c1C=O)Br
• InChI: InChI=1S/C9H9BrO3/c1-12-6-3-8(10)7(5-11)9(4-6)13-2/h3-5H,1-2H3
• InChIKey: PEKSAHQVDKQWST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11110636
• PubChem SID: 164294282
• PubChem CID: 11402303

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1391582
• LogD (pH = 7.4): 2.1391582
• Log P: 2.1391582
• Molar Refractivity: 53.1912 cm^3
• Polarizability: 20.184061 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.679

Product Information

• Purity: 95%