2-(4-chlorophenyl)-2-(pyridin-2-yl)acetonitrile

• ChemBase ID: 290032
• Molecular Formular: C13H9ClN2
• Molecular Mass: 228.67696
• Monoisotopic Mass: 228.04542598
• SMILES: N#CC(c1ccc(Cl)cc1)c1ncccc1
• Canonical SMILES: N#CC(c1ccccn1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H9ClN2/c14-11-6-4-10(5-7-11)12(9-15)13-3-1-2-8-16-13/h1-8,12H
• InChIKey: TVLXKCIMEBLREH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-(pyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-(pyridin-2-yl)acetonitrile
• Synonyms: 2-(4-Chlorophenyl)-2-(pyridin-2-yl)acetonitrile

Database IDs

• CAS Number: 5005-37-8
• PubChem SID: 180675563
• PubChem CID: 99025

CALCULATED PROPERTIES

• Acid pKa: 11.215823
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.111581
• LogD (pH = 7.4): 3.1178007
• Log P: 3.1179557
• Molar Refractivity: 63.2903 cm^3
• Polarizability: 24.399443 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%