2-chloro-4-methylpyridine-3-carbonitrile

• ChemBase ID: 53961
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1cnc(c(c1C)C#N)Cl
• Canonical SMILES: N#Cc1c(C)ccnc1Cl
• InChI: InChI=1S/C7H5ClN2/c1-5-2-3-10-7(8)6(5)4-9/h2-3H,1H3
• InChIKey: BXUFVXSRHLSIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-4-methylpyridine-3-carbonitrile
• Synonyms: 2-Chloro-4-methyl-nicotinonitrile

Database IDs

• CAS Number: 65169-38-2
• MDL Number: MFCD07082888
• PubChem SID: 162058724
• PubChem CID: 12387736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9493127
• LogD (pH = 7.4): 1.9493128
• Log P: 1.9493128
• Molar Refractivity: 40.53 cm^3
• Polarizability: 14.98998 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%