2-hydroxy-3,4-dimethoxybenzaldehyde

• ChemBase ID: 239593
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: c1(c(c(ccc1OC)C=O)O)OC
• Canonical SMILES: COc1c(OC)ccc(c1O)C=O
• InChI: InChI=1S/C9H10O4/c1-12-7-4-3-6(5-10)8(11)9(7)13-2/h3-5,11H,1-2H3
• InChIKey: UIOMNPYQUBMBOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3,4-dimethoxybenzaldehyde
• IUPAC Traditional name: 2-hydroxy-3,4-dimethoxybenzaldehyde
• Synonyms: 2-hydroxy-3,4-dimethoxybenzaldehyde

Database IDs

• MDL Number: MFCD00016588
• PubChem SID: 164295503
• PubChem CID: 87999

CALCULATED PROPERTIES

• Acid pKa: 8.922146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7166774
• LogD (pH = 7.4): 1.704091
• Log P: 1.7168403
• Molar Refractivity: 47.5493 cm^3
• Polarizability: 17.912762 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.276

Product Information

• Purity: 95%