3-(hydroxymethyl)-4-methoxybenzaldehyde

• ChemBase ID: 13904
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1(c(ccc(c1)C=O)OC)CO
• Canonical SMILES: OCc1cc(C=O)ccc1OC
• InChI: InChI=1S/C9H10O3/c1-12-9-3-2-7(5-10)4-8(9)6-11/h2-5,11H,6H2,1H3
• InChIKey: SQNWBFUAFUQJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-(hydroxymethyl)-4-methoxybenzaldehyde
• Synonyms: 3-(hydroxymethyl)-4-methoxybenzaldehyde; 3-Hydroxymethyl-4-methoxy-benzaldehyde

Database IDs

• CAS Number: 76646-42-9
• MDL Number: MFCD00778411
• PubChem SID: 160977211
• PubChem CID: 823233

CALCULATED PROPERTIES

• Acid pKa: 14.526372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7607271
• LogD (pH = 7.4): 0.7607271
• Log P: 0.7607271
• Molar Refractivity: 45.9211 cm^3
• Polarizability: 17.204687 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false