2-phenylpropanedial

• ChemBase ID: 10441
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: c1cccc(c1)C(C=O)C=O
• Canonical SMILES: O=CC(c1ccccc1)C=O
• InChI: InChI=1S/C9H8O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-7,9H
• InChIKey: PGTSKBVCLZBQFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpropanedial
• IUPAC Traditional name: 2-phenylpropanedial
• Synonyms: Phenylpropane-1,3-dial; 2-Phenylmalonaldehyde; 2-Phenylmalondialdehyde; 2-phenylpropanedial

Database IDs

• CAS Number: 26591-66-2
• MDL Number: MFCD03426041
• PubChem SID: 160973748
• PubChem CID: 3672296

CALCULATED PROPERTIES

• Acid pKa: 7.4849687
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0239705
• LogD (pH = 7.4): 0.7680458
• Log P: 1.0284405
• Molar Refractivity: 41.8065 cm^3
• Polarizability: 15.991965 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-95°C; 97-100°C
• Hydrophobicity(logP): 1.157

Safety Information

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

Product Information

• Purity: 95%; 98%