2,4-dihydroxy-5-methoxybenzaldehyde

• ChemBase ID: 136355
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: COc1cc(c(cc1O)O)C=O
• Canonical SMILES: COc1cc(C=O)c(cc1O)O
• InChI: InChI=1S/C8H8O4/c1-12-8-2-5(4-9)6(10)3-7(8)11/h2-4,10-11H,1H3
• InChIKey: ZFZAFNQYRZGWNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxy-5-methoxybenzaldehyde
• IUPAC Traditional name: 2,4-dihydroxy-5-methoxybenzaldehyde
• Synonyms: 2,4-Dihydroxy-5-methoxybenzaldehyde; 2,4-dihydroxy-5-methoxybenzaldehyde

Database IDs

• CAS Number: 51061-83-7
• MDL Number: MFCD07626333
• PubChem SID: 162230625
• PubChem CID: 11194554

CALCULATED PROPERTIES

• Acid pKa: 7.833453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5689509
• LogD (pH = 7.4): 1.4351356
• Log P: 1.5709462
• Molar Refractivity: 43.067 cm^3
• Polarizability: 16.016508 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H8O4

DETAILS

Sigma Aldrich - CBR00251

Other Notes
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