2-(3-methoxyphenyl)-2-oxoacetaldehyde

• ChemBase ID: 101677
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: c1(C(=O)C=O)cc(OC)ccc1
• Canonical SMILES: O=CC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C9H8O3/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-6H,1H3
• InChIKey: SIHYQEYAJMDKQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(3-methoxyphenyl)-2-oxoacetaldehyde
• Synonyms: 3-Methoxyphenylglyoxal hydrate

Database IDs

• CAS Number: 32025-65-3
• MDL Number: MFCD08533286
• PubChem SID: 162088581
• PubChem CID: 3080767

CALCULATED PROPERTIES

• Acid pKa: 14.17575
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4628928
• LogD (pH = 7.4): 1.4628927
• Log P: 1.4628928
• Molar Refractivity: 43.7803 cm^3
• Polarizability: 16.663961 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%