tetrachloropyridine-2-carbonitrile

• ChemBase ID: 80245
• Molecular Formular: C6Cl4N2
• Molecular Mass: 241.8896
• Monoisotopic Mass: 239.88155873
• SMILES: n1c(c(c(c(c1C#N)Cl)Cl)Cl)Cl
• Canonical SMILES: N#Cc1nc(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6Cl4N2/c7-3-2(1-11)12-6(10)5(9)4(3)8
• InChIKey: KFPBGJYBKSQIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00087969
• PubChem SID: 162067365
• PubChem CID: 87323

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6338758
• LogD (pH = 7.4): 3.6338758
• Log P: 3.6338758
• Molar Refractivity: 49.5312 cm^3
• Polarizability: 19.24391 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Irritant/Store under Argon