6-chloro-4-methylpyridine-3-carbonitrile

• ChemBase ID: 90584
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: n1cc(c(cc1Cl)C)C#N
• Canonical SMILES: Cc1cc(Cl)ncc1C#N
• InChI: InChI=1S/C7H5ClN2/c1-5-2-7(8)10-4-6(5)3-9/h2,4H,1H3
• InChIKey: DWLWCFHFMYBZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-chloro-4-methylpyridine-3-carbonitrile
• Synonyms: 6-Chloro-4-methylpyridine-3-carbonitrile; 2-Chloro-5-cyano-4-methylpyridine; 6-Chloro-4-methylnicotinonitrile

Database IDs

• CAS Number: 66909-35-1
• MDL Number: MFCD17214204
• PubChem SID: 162077379
• PubChem CID: 12387735

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9493128
• LogD (pH = 7.4): 1.9493128
• Log P: 1.9493128
• Molar Refractivity: 40.53 cm^3
• Polarizability: 14.972798 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold