2-(quinolin-8-yl)acetonitrile

• ChemBase ID: 252603
• Molecular Formular: C11H8N2
• Molecular Mass: 168.19462
• Monoisotopic Mass: 168.06874827
• SMILES: N#CCc1c2ncccc2ccc1
• Canonical SMILES: N#CCc1cccc2c1nccc2
• InChI: InChI=1S/C11H8N2/c12-7-6-10-4-1-3-9-5-2-8-13-11(9)10/h1-5,8H,6H2
• InChIKey: FTWLTAJAZARGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-8-yl)acetonitrile
• IUPAC Traditional name: 2-(quinolin-8-yl)acetonitrile
• Synonyms: quinolin-8-ylacetonitrile

Database IDs

• CAS Number: 66819-06-5
• MDL Number: MFCD08444426
• PubChem SID: 164308513
• PubChem CID: 12405571

CALCULATED PROPERTIES

• Acid pKa: 12.6681795
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8091918
• LogD (pH = 7.4): 1.8263713
• Log P: 1.8265976
• Molar Refractivity: 50.2662 cm^3
• Polarizability: 20.53028 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.451

Product Information

• Purity: 95%