2,4-dihydroxy-3-methylbenzaldehyde

• ChemBase ID: 68436
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C(=O)c1c(c(c(cc1)O)C)O
• Canonical SMILES: O=Cc1ccc(c(c1O)C)O
• InChI: InChI=1S/C8H8O3/c1-5-7(10)3-2-6(4-9)8(5)11/h2-4,10-11H,1H3
• InChIKey: AOPMHYFEQDBXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxy-3-methylbenzaldehyde
• IUPAC Traditional name: 2,4-dihydroxy-3-methylbenzaldehyde
• Synonyms: 2,4-Dihydroxy-3-methylbenzaldehyde

Database IDs

• CAS Number: 6248-20-0
• MDL Number: MFCD00156883
• PubChem SID: 162034167
• PubChem CID: 80395

CALCULATED PROPERTIES

• Acid pKa: 7.816956
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.239964
• LogD (pH = 7.4): 2.1012802
• Log P: 2.242039
• Molar Refractivity: 41.645 cm^3
• Polarizability: 15.222127 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%