2,3-dichloropyridine-4-carbonitrile

• ChemBase ID: 45202
• Molecular Formular: C6H2Cl2N2
• Molecular Mass: 172.99948
• Monoisotopic Mass: 171.95950343
• SMILES: c1(c(c(C#N)ccn1)Cl)Cl
• Canonical SMILES: N#Cc1ccnc(c1Cl)Cl
• InChI: InChI=1S/C6H2Cl2N2/c7-5-4(3-9)1-2-10-6(5)8/h1-2H
• InChIKey: HXRFGNCWSFAQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13193096
• PubChem SID: 162049965
• PubChem CID: 19082071

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: 15.216224 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 78 °C; 77-78°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%