2-chloro-5-(4-chlorophenyl)pyridine-3-carbonitrile

• ChemBase ID: 41633
• Molecular Formular: C12H6Cl2N2
• Molecular Mass: 249.09544
• Monoisotopic Mass: 247.99080356
• SMILES: c1(c(ncc(c1)c1ccc(cc1)Cl)Cl)C#N
• Canonical SMILES: N#Cc1cc(cnc1Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H6Cl2N2/c13-11-3-1-8(2-4-11)10-5-9(6-15)12(14)16-7-10/h1-5,7H
• InChIKey: LZLIPWXJWNAMQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(4-chlorophenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-5-(4-chlorophenyl)pyridine-3-carbonitrile
• Synonyms: 2-Chloro-5-(4-chlorophenyl)nicotinonitrile

Database IDs

• CAS Number: 35982-99-1
• MDL Number: MFCD00231583
• PubChem SID: 162046396
• PubChem CID: 2764042

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6871614
• LogD (pH = 7.4): 3.6871614
• Log P: 3.6871614
• Molar Refractivity: 65.4298 cm^3
• Polarizability: 26.013016 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184 °C; 182-184°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%