2-oxo-3-phenylpropanal

• ChemBase ID: 804713
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: C(=O)C(=O)Cc1ccccc1
• Canonical SMILES: O=CC(=O)Cc1ccccc1
• InChI: InChI=1S/C9H8O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: OFMBSIAKTAZWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-3-phenylpropanal
• IUPAC Traditional name: benzenepropanal, α-oxo-
• Synonyms: 2-OXO-3-PHENYL-PROPANAL

Database IDs

• CAS Number: 56485-04-2

CALCULATED PROPERTIES

• Acid pKa: 12.144885
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0302901
• LogD (pH = 7.4): 2.0302825
• Log P: 2.0302904
• Molar Refractivity: 41.773 cm^3
• Polarizability: 15.993369 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%