2,4-dichloropyridine-3-carbonitrile

• ChemBase ID: 70956
• Molecular Formular: C6H2Cl2N2
• Molecular Mass: 172.99948
• Monoisotopic Mass: 171.95950343
• SMILES: c1(c(c(ccn1)Cl)C#N)Cl
• Canonical SMILES: N#Cc1c(Cl)ccnc1Cl
• InChI: InChI=1S/C6H2Cl2N2/c7-5-1-2-10-6(8)4(5)3-9/h1-2H
• InChIKey: OQYZEFBWEXEOPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloropyridine-3-carbonitrile
• IUPAC Traditional name: 2,4-dichloropyridine-3-carbonitrile
• Synonyms: 2,4-Dichloro-3-cyanopyridine

Database IDs

• CAS Number: 180995-12-4
• MDL Number: MFCD09750302
• PubChem SID: 162036664
• PubChem CID: 21997828

CALCULATED PROPERTIES

• 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: 15.196678 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%