3-oxo-4-phenylbutanenitrile

• ChemBase ID: 797462
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: C(C#N)C(=O)Cc1ccccc1
• Canonical SMILES: N#CCC(=O)Cc1ccccc1
• InChI: InChI=1S/C10H9NO/c11-7-6-10(12)8-9-4-2-1-3-5-9/h1-5H,6,8H2
• InChIKey: MGPKTKXUWSVAMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-4-phenylbutanenitrile
• IUPAC Traditional name: 3-oxo-4-phenylbutanenitrile
• Synonyms: 2-Phenylacetoacetonitrile

Database IDs

• CAS Number: 4468-48-8

CALCULATED PROPERTIES

• Acid pKa: 7.612612
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.887462
• LogD (pH = 7.4): 1.6834457
• Log P: 1.8907969
• Molar Refractivity: 46.2401 cm^3
• Polarizability: 17.60533 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%