4-chloro-6-methylpyridine-3-carbonitrile

• ChemBase ID: 799594
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1(c(cnc(c1)C)C#N)Cl
• Canonical SMILES: Cc1cc(Cl)c(cn1)C#N
• InChI: InChI=1S/C7H5ClN2/c1-5-2-7(8)6(3-9)4-10-5/h2,4H,1H3
• InChIKey: WAYNDJKNBVJWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 4-chloro-6-methylpyridine-3-carbonitrile
• Synonyms: 4-chloro-6-methylnicotinonitrile

Database IDs

• CAS Number: 38875-76-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3470571
• LogD (pH = 7.4): 1.347084
• Log P: 1.3470844
• Molar Refractivity: 39.019 cm^3
• Polarizability: 14.932768 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%