2-(3-methoxyphenyl)propanedial

• ChemBase ID: 10467
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c1(cccc(c1)C(C=O)C=O)OC
• Canonical SMILES: O=CC(c1cccc(c1)OC)C=O
• InChI: InChI=1S/C10H10O3/c1-13-10-4-2-3-8(5-10)9(6-11)7-12/h2-7,9H,1H3
• InChIKey: FBFUYYOEROKGIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)propanedial
• IUPAC Traditional name: 2-(3-methoxyphenyl)propanedial
• Synonyms: 2-(3-methoxyphenyl)propanedial; 2-(3-Methoxyphenyl)malondialdehyde

Database IDs

• CAS Number: 18955-88-9
• MDL Number: MFCD02261923
• PubChem SID: 160973774
• PubChem CID: 3685749

CALCULATED PROPERTIES

• Acid pKa: 6.77366
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.84825134
• LogD (pH = 7.4): 0.15342773
• Log P: 0.8707692
• Molar Refractivity: 48.2697 cm^3
• Polarizability: 18.519657 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C; 61-64°C
• Hydrophobicity(logP): 1.076

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%