2,5-dichloropyridine-4-carbonitrile

• ChemBase ID: 51020
• Molecular Formular: C6H2Cl2N2
• Molecular Mass: 172.99948
• Monoisotopic Mass: 171.95950343
• SMILES: c1(C#N)c(cnc(c1)Cl)Cl
• Canonical SMILES: N#Cc1cc(Cl)ncc1Cl
• InChI: InChI=1S/C6H2Cl2N2/c7-5-3-10-6(8)1-4(5)2-9/h1,3H
• InChIKey: OZACVJUZLULNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloropyridine-4-carbonitrile
• IUPAC Traditional name: 2,5-dichloropyridine-4-carbonitrile
• Synonyms: 2,5-Dichloropyridine-4-carbonitrile; 4-Cyano-2,5-dichloropyridine; 2,5-Dichloroisonicotinonitrile

Database IDs

• CAS Number: 102645-35-2
• MDL Number: MFCD13185482
• PubChem SID: 162055783
• PubChem CID: 13560210

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: 15.186145 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 58 °C; 57-58°C

Safety Information

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

Product Information

• Purity: >95%