2-hydroxy-5-(hydroxymethyl)benzaldehyde

• ChemBase ID: 58588
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: c1c(c(cc(c1)CO)C=O)O
• Canonical SMILES: OCc1ccc(c(c1)C=O)O
• InChI: InChI=1S/C8H8O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,5,9,11H,4H2
• InChIKey: MFHBKQHAPQBJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(hydroxymethyl)benzaldehyde
• IUPAC Traditional name: 2-hydroxy-5-(hydroxymethyl)benzaldehyde
• Synonyms: 2-Hydroxy-5-(hydroxymethyl)benzaldehyde

Database IDs

• MDL Number: MFCD00456941
• PubChem SID: 162063351
• PubChem CID: 53142

CALCULATED PROPERTIES

• Acid pKa: 8.345657
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2642183
• LogD (pH = 7.4): 1.2185644
• Log P: 1.2648331
• Molar Refractivity: 41.4388 cm^3
• Polarizability: 15.303463 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false