2-chloro-3-methylpyridine-4-carbonitrile

• ChemBase ID: 292284
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: N#Cc1ccnc(Cl)c1C
• Canonical SMILES: N#Cc1ccnc(c1C)Cl
• InChI: InChI=1S/C7H5ClN2/c1-5-6(4-9)2-3-10-7(5)8/h2-3H,1H3
• InChIKey: WXJBHUPGGAIECE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1195189-83-3
• PubChem SID: 180677815
• PubChem CID: 58188815

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: 14.973849 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%