tetrachloropyridine-4-carbonitrile

• ChemBase ID: 74258
• Molecular Formular: C6Cl4N2
• Molecular Mass: 241.8896
• Monoisotopic Mass: 239.88155873
• SMILES: n1c(c(c(c(c1Cl)Cl)C#N)Cl)Cl
• Canonical SMILES: N#Cc1c(Cl)c(Cl)nc(c1Cl)Cl
• InChI: InChI=1S/C6Cl4N2/c7-3-2(1-11)4(8)6(10)12-5(3)9
• InChIKey: WQGYOIRZZWUJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachloropyridine-4-carbonitrile
• IUPAC Traditional name: tetrachloropyridine-4-carbonitrile
• Synonyms: 2,3,5,6-Tetrachloropyridine-4-carbonitrile; 2,3,5,6-Tetrachloroisonicotinonitrile

Database IDs

• CAS Number: 16297-06-6
• MDL Number: MFCD01570864
• PubChem SID: 162039177
• PubChem CID: 618036

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4682026
• LogD (pH = 7.4): 3.4682026
• Log P: 3.4682026
• Molar Refractivity: 50.9645 cm^3
• Polarizability: 19.27881 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141°C

Safety Information

• Storage Warning: Irritant