2,5,6-trichloropyridine-3-carbonitrile

• ChemBase ID: 180510
• Molecular Formular: C6HCl3N2
• Molecular Mass: 207.44454
• Monoisotopic Mass: 205.92053108
• SMILES: c1(c(cc(c(n1)Cl)Cl)C#N)Cl
• Canonical SMILES: N#Cc1cc(Cl)c(nc1Cl)Cl
• InChI: InChI=1S/C6HCl3N2/c7-4-1-3(2-10)5(8)11-6(4)9/h1H
• InChIKey: FXYJHWZGUONOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,6-trichloropyridine-3-carbonitrile
• IUPAC Traditional name: 2,5,6-trichloropyridine-3-carbonitrile
• Synonyms: 2,5,6-Trichloro-3-pyridinecarbonitrile; 2,5,6-Trichloronicotinonitrile

Database IDs

• CAS Number: 40381-92-8
• MDL Number: MFCD17392884
• PubChem SID: 164236420
• PubChem CID: 22906339

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.864158
• LogD (pH = 7.4): 2.864158
• Log P: 2.864158
• Molar Refractivity: 46.1597 cm^3
• Polarizability: 17.241585 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%