2-(6-chloropyridin-2-yl)acetonitrile

• ChemBase ID: 804943
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: C(C#N)c1nc(ccc1)Cl
• Canonical SMILES: Clc1cccc(n1)CC#N
• InChI: InChI=1S/C7H5ClN2/c8-7-3-1-2-6(10-7)4-5-9/h1-3H,4H2
• InChIKey: WJMGOQFPVZDUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(6-chloropyridin-2-yl)acetonitrile
• Synonyms: (6-CHLORO-PYRIDIN-2-YL)-ACETONITRILE

Database IDs

• CAS Number: 75279-60-6

CALCULATED PROPERTIES

• Acid pKa: 12.212932
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6613406
• LogD (pH = 7.4): 1.6613361
• Log P: 1.6613427
• Molar Refractivity: 39.6821 cm^3
• Polarizability: 14.900159 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%