4-chloro-6-methylpyridine-2-carbonitrile

• ChemBase ID: 807222
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: n1c(cc(cc1C)Cl)C#N
• Canonical SMILES: N#Cc1cc(Cl)cc(n1)C
• InChI: InChI=1S/C7H5ClN2/c1-5-2-6(8)3-7(4-9)10-5/h2-3H,1H3
• InChIKey: VLNYLEMSSXHBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methylpyridine-2-carbonitrile
• IUPAC Traditional name: 4-chloro-6-methylpyridine-2-carbonitrile
• Synonyms: 4-CHLORO-2-CYANO-6-METHYLPYRIDINE

Database IDs

• CAS Number: 104711-65-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7329278
• LogD (pH = 7.4): 1.7329347
• Log P: 1.7329347
• Molar Refractivity: 38.647 cm^3
• Polarizability: 14.922168 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%