tetrachloropyridine-3-carbonitrile

• ChemBase ID: 120458
• Molecular Formular: C6Cl4N2
• Molecular Mass: 241.8896
• Monoisotopic Mass: 239.88155873
• SMILES: c1(c(nc(c(c1Cl)Cl)Cl)Cl)C#N
• Canonical SMILES: N#Cc1c(Cl)nc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6Cl4N2/c7-3-2(1-11)5(9)12-6(10)4(3)8
• InChIKey: XLORIERFMJHASL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17824-82-7
• MDL Number: MFCD00624086
• PubChem SID: 162214811
• PubChem CID: 728674

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: 19.273983 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.79

Product Information

• Purity: 95%