2-chloro-6-(pyridin-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 44003
• Molecular Formular: C11H6ClN3
• Molecular Mass: 215.63844
• Monoisotopic Mass: 215.02502489
• SMILES: n1c(c(ccc1c1ncccc1)C#N)Cl
• Canonical SMILES: N#Cc1ccc(nc1Cl)c1ccccn1
• InChI: InChI=1S/C11H6ClN3/c12-11-8(7-13)4-5-10(15-11)9-3-1-2-6-14-9/h1-6H
• InChIKey: FDWQSLAEIHNJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(pyridin-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-(pyridin-2-yl)pyridine-3-carbonitrile
• Synonyms: 6-Chloro-2,2'-bipyridine-5-carbonitrile; 6-Chloro-2,2'-bipyridine-5-carbonitrile; 6-Chloro-2-pyridin-2-yl-3-carbonitrile; 6-Chloro-2-pyridin-2-ylnicotinonitrile

Database IDs

• MDL Number: MFCD09027897
• PubChem SID: 162048766
• PubChem CID: 16740623

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6360664
• LogD (pH = 7.4): 2.6371315
• Log P: 2.637145
• Molar Refractivity: 57.7241 cm^3
• Polarizability: 23.268536 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189 °C; 187-189°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: >95%