5,6-dichloropyridine-3-carbonitrile

• ChemBase ID: 44001
• Molecular Formular: C6H2Cl2N2
• Molecular Mass: 172.99948
• Monoisotopic Mass: 171.95950343
• SMILES: c1c(cnc(c1Cl)Cl)C#N
• Canonical SMILES: N#Cc1cnc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H2Cl2N2/c7-5-1-4(2-9)3-10-6(5)8/h1,3H
• InChIKey: JBMLYEZUHCZNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloropyridine-3-carbonitrile
• IUPAC Traditional name: 5,6-dichloropyridine-3-carbonitrile
• Synonyms: 5,6-Dichloronicotinonitrile; 5,6-dichloropyridine-3-carbonitrile

Database IDs

• CAS Number: 65189-15-3
• MDL Number: MFCD11100247
• PubChem SID: 162048764
• PubChem CID: 12878464

CALCULATED PROPERTIES

• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.039936
• LogD (pH = 7.4): 2.039936
• Log P: 2.039936
• Molar Refractivity: 40.2936 cm^3
• Polarizability: 15.201286 Å^3

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C
• Hydrophobicity(logP): 1.619

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%