2,6-dichloropyridine-4-carbonitrile

• ChemBase ID: 12305
• Molecular Formular: C6H2Cl2N2
• Molecular Mass: 172.99948
• Monoisotopic Mass: 171.95950343
• SMILES: C(#N)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: N#Cc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C6H2Cl2N2/c7-5-1-4(3-9)2-6(8)10-5/h1-2H
• InChIKey: BTUKLHWINORBTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloropyridine-4-carbonitrile
• IUPAC Traditional name: 2,6-dichloropyridine-4-carbonitrile
• Synonyms: 2,6-Dichloropyridine-4-carbonitrile; 4-Cyano-2,6-dichloropyridine; 2,6-Dichloroisonicotinonitrile

Database IDs

• CAS Number: 32710-65-9
• MDL Number: MFCD00173784
• PubChem SID: 160975612
• PubChem CID: 735906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2601132
• LogD (pH = 7.4): 2.2601132
• Log P: 2.2601132
• Molar Refractivity: 41.3549 cm^3
• Polarizability: 15.221715 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-97°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon
• TSCA Listed: false