2-(quinolin-2-yl)acetonitrile

• ChemBase ID: 259682
• Molecular Formular: C11H8N2
• Molecular Mass: 168.19462
• Monoisotopic Mass: 168.06874827
• SMILES: n1c2c(ccc1CC#N)cccc2
• Canonical SMILES: N#CCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C11H8N2/c12-8-7-10-6-5-9-3-1-2-4-11(9)13-10/h1-6H,7H2
• InChIKey: UNFOICLZNBECOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(quinolin-2-yl)acetonitrile
• Synonyms: 2-(quinolin-2-yl)acetonitrile

Database IDs

• CAS Number: 14068-28-1
• MDL Number: MFCD09924120
• PubChem SID: 164315592
• PubChem CID: 264302

CALCULATED PROPERTIES

• Acid pKa: 12.440137
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2075799
• LogD (pH = 7.4): 2.212382
• Log P: 2.212448
• Molar Refractivity: 49.8942 cm^3
• Polarizability: 20.530388 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 1.451

Product Information

• Purity: 95%