2-chloro-6-(4-chlorophenyl)pyridine-3-carbonitrile

• ChemBase ID: 39670
• Molecular Formular: C12H6Cl2N2
• Molecular Mass: 249.09544
• Monoisotopic Mass: 247.99080356
• SMILES: n1c(c(ccc1c1ccc(cc1)Cl)C#N)Cl
• Canonical SMILES: N#Cc1ccc(nc1Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H6Cl2N2/c13-10-4-1-8(2-5-10)11-6-3-9(7-15)12(14)16-11/h1-6H
• InChIKey: XFWLUBBMHXSZTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(4-chlorophenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-(4-chlorophenyl)pyridine-3-carbonitrile
• Synonyms: 2-Chloro-6-(4-chlorophenyl)nicotinonitrile

Database IDs

• CAS Number: 84596-41-8
• MDL Number: MFCD00215059
• PubChem SID: 161002977
• PubChem CID: 2765233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.073012
• LogD (pH = 7.4): 4.073012
• Log P: 4.073012
• Molar Refractivity: 65.0578 cm^3
• Polarizability: 26.017977 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 183 °C; 180-183°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%