3-(2-cyanoacetyl)benzonitrile

• ChemBase ID: 246491
• Molecular Formular: C10H6N2O
• Molecular Mass: 170.16744
• Monoisotopic Mass: 170.04801282
• SMILES: N#CCC(=O)c1cc(C#N)ccc1
• Canonical SMILES: N#CCC(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C10H6N2O/c11-5-4-10(13)9-3-1-2-8(6-9)7-12/h1-3,6H,4H2
• InChIKey: CWULKMSXLFIFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-cyanoacetyl)benzonitrile
• IUPAC Traditional name: 3-(2-cyanoacetyl)benzonitrile
• Synonyms: 3-(2-cyanoacetyl)benzonitrile

Database IDs

• MDL Number: MFCD09756510
• PubChem SID: 164302401
• PubChem CID: 23423882

CALCULATED PROPERTIES

• Acid pKa: 7.3117085
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3305244
• LogD (pH = 7.4): 0.99026215
• Log P: 1.3371668
• Molar Refractivity: 47.5058 cm^3
• Polarizability: 17.5781 Å^3
• Polar Surface Area: 64.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.328

Product Information

• Purity: 95%