3-hydroxy-5-methoxybenzaldehyde

• ChemBase ID: 797679
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: c1(cc(cc(c1)OC)O)C=O
• Canonical SMILES: COc1cc(C=O)cc(c1)O
• InChI: InChI=1S/C8H8O3/c1-11-8-3-6(5-9)2-7(10)4-8/h2-5,10H,1H3
• InChIKey: FGQOOHJZONJGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-methoxybenzaldehyde
• IUPAC Traditional name: 3-hydroxy-5-methoxybenzaldehyde
• Synonyms: 3-Hydroxy-5-Methoxybenzaldehyde

Database IDs

• CAS Number: 57179-35-8

CALCULATED PROPERTIES

• Acid pKa: 8.907759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.224343
• LogD (pH = 7.4): 1.2113168
• Log P: 1.2245116
• Molar Refractivity: 41.0861 cm^3
• Polarizability: 15.362485 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%