2-(4-methoxyphenyl)propanedial

• ChemBase ID: 10102
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c1c(ccc(c1)C(C=O)C=O)OC
• Canonical SMILES: COc1ccc(cc1)C(C=O)C=O
• InChI: InChI=1S/C10H10O3/c1-13-10-4-2-8(3-5-10)9(6-11)7-12/h2-7,9H,1H3
• InChIKey: SXPCHOYAUFFORX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)propanedial
• IUPAC Traditional name: 2-(4-methoxyphenyl)propanedial
• Synonyms: 2-(4-Methoxyphenyl)malondialdehyde

Database IDs

• CAS Number: 65192-28-1
• MDL Number: MFCD00216504
• PubChem SID: 160973409
• PubChem CID: 3849370

CALCULATED PROPERTIES

• Acid pKa: 0.078552224
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3258262
• LogD (pH = 7.4): -2.328387
• Log P: 0.8707692
• Molar Refractivity: 48.2697 cm^3
• Polarizability: 18.519625 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148°C; 145-150°C

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon
• TSCA Listed: false