5-chloro-3-methylpyridine-2-carbonitrile

• ChemBase ID: 90471
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: n1c(c(cc(c1)Cl)C)C#N
• Canonical SMILES: N#Cc1ncc(cc1C)Cl
• InChI: InChI=1S/C7H5ClN2/c1-5-2-6(8)4-10-7(5)3-9/h2,4H,1H3
• InChIKey: WUVNWFZJNYBPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 156072-84-3
• MDL Number: MFCD17214209
• PubChem SID: 162077276
• PubChem CID: 21864563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1149855
• LogD (pH = 7.4): 2.114986
• Log P: 2.114986
• Molar Refractivity: 39.0967 cm^3
• Polarizability: 14.932438 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

Product Information

• Purity: 95+%; 98%