2,5-dichloropyridine-3-carbonitrile

• ChemBase ID: 51169
• Molecular Formular: C6H2Cl2N2
• Molecular Mass: 172.99948
• Monoisotopic Mass: 171.95950343
• SMILES: c1(c(ncc(c1)Cl)Cl)C#N
• Canonical SMILES: N#Cc1cc(Cl)cnc1Cl
• InChI: InChI=1S/C6H2Cl2N2/c7-5-1-4(2-9)6(8)10-3-5/h1,3H
• InChIKey: CZKCARRNABGWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloropyridine-3-carbonitrile
• IUPAC Traditional name: 2,5-dichloropyridine-3-carbonitrile
• Synonyms: 2,5-Dichloropyridine-3-carbonitrile; 3-Cyano-2,5-dichloropyridine; 2,5-Dichloronicotinonitrile

Database IDs

• CAS Number: 126954-66-3
• MDL Number: MFCD13185481
• PubChem SID: 162055932
• PubChem CID: 14211646

CALCULATED PROPERTIES

• Log P: 2.039936
• Molar Refractivity: 40.2936 cm^3
• Polarizability: 15.187307 Å^3
• 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

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; 121-123°C

Safety Information

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

Product Information

• Purity: >95%