2-(6-chloropyridin-2-yl)-2-phenylacetonitrile

• ChemBase ID: 41823
• Molecular Formular: C13H9ClN2
• Molecular Mass: 228.67696
• Monoisotopic Mass: 228.04542598
• SMILES: n1c(C(c2ccccc2)C#N)cccc1Cl
• Canonical SMILES: N#CC(c1cccc(n1)Cl)c1ccccc1
• InChI: InChI=1S/C13H9ClN2/c14-13-8-4-7-12(16-13)11(9-15)10-5-2-1-3-6-10/h1-8,11H
• InChIKey: GETLPXGITMSNKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridin-2-yl)-2-phenylacetonitrile
• IUPAC Traditional name: 2-(6-chloropyridin-2-yl)-2-phenylacetonitrile
• Synonyms: 2-(6-Chloro-2-pyridinyl)-2-phenylacetonitrile

Database IDs

• CAS Number: 24783-42-4
• MDL Number: MFCD00172233
• PubChem SID: 162046586
• PubChem CID: 2764123

CALCULATED PROPERTIES

• Acid pKa: 11.430349
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.338132
• LogD (pH = 7.4): 3.3380926
• Log P: 3.3381329
• Molar Refractivity: 64.3516 cm^3
• Polarizability: 24.466774 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77 °C; 75-77°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%