3-(2-oxoacetyl)benzonitrile

• ChemBase ID: 811812
• Molecular Formular: C9H5NO2
• Molecular Mass: 159.1415
• Monoisotopic Mass: 159.03202841
• SMILES: c1(cc(ccc1)C(=O)C=O)C#N
• Canonical SMILES: O=CC(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C9H5NO2/c10-5-7-2-1-3-8(4-7)9(12)6-11/h1-4,6H
• InChIKey: MIDYVQQFZPPTDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxoacetyl)benzonitrile
• IUPAC Traditional name: 3-(2-oxoacetyl)benzonitrile
• Synonyms: 3-(2-OXO-ACETYL)-BENZONITRILE

Database IDs

• CAS Number: 105802-54-8

CALCULATED PROPERTIES

• Acid pKa: 14.129113
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4766603
• LogD (pH = 7.4): 1.4766601
• Log P: 1.4766603
• Molar Refractivity: 43.0387 cm^3
• Polarizability: 15.972887 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%