2-(4-phenylphenyl)propanedial

• ChemBase ID: 10462
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: c1cccc(c1)c1ccc(cc1)C(C=O)C=O
• Canonical SMILES: O=CC(c1ccc(cc1)c1ccccc1)C=O
• InChI: InChI=1S/C15H12O2/c16-10-15(11-17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11,15H
• InChIKey: XUUQGMCYFDBDJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylphenyl)propanedial
• IUPAC Traditional name: 2-(4-phenylphenyl)propanedial
• Synonyms: 2-(4-Phenylphenyl)malondialdehyde

Database IDs

• CAS Number: 125507-91-7
• MDL Number: MFCD03426049
• PubChem SID: 160973769
• PubChem CID: 3537941

CALCULATED PROPERTIES

• Acid pKa: 0.07683929
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.52093965
• LogD (pH = 7.4): -0.5234905
• Log P: 2.6756659
• Molar Refractivity: 66.9427 cm^3
• Polarizability: 26.998407 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-197°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false