3,6-dichloropyridine-2-carbonitrile

• ChemBase ID: 51430
• Molecular Formular: C6H2Cl2N2
• Molecular Mass: 172.99948
• Monoisotopic Mass: 171.95950343
• SMILES: c1(c(ccc(n1)Cl)Cl)C#N
• Canonical SMILES: N#Cc1nc(Cl)ccc1Cl
• InChI: InChI=1S/C6H2Cl2N2/c7-4-1-2-6(8)10-5(4)3-9/h1-2H
• InChIKey: AFSVHZPQZBOZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloropyridine-2-carbonitrile
• IUPAC Traditional name: 3,6-dichloropyridine-2-carbonitrile
• Synonyms: 3,6-dichloropyridine-2-carbonitrile; 2-Cyano-3,6-dichloropyridine

Database IDs

• CAS Number: 1702-18-7
• MDL Number: MFCD00546824
• PubChem SID: 162056193
• PubChem CID: 728690

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4257865
• LogD (pH = 7.4): 2.4257865
• Log P: 2.4257865
• Molar Refractivity: 39.9216 cm^3
• Polarizability: 15.190478 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 1.809

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%