6-chloro-5-methylpyridine-3-carbonitrile

• ChemBase ID: 52736
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1(cnc(c(c1)C)Cl)C#N
• Canonical SMILES: N#Cc1cnc(c(c1)C)Cl
• InChI: InChI=1S/C7H5ClN2/c1-5-2-6(3-9)4-10-7(5)8/h2,4H,1H3
• InChIKey: GKSKRJKZUDHSBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66909-33-9
• MDL Number: MFCD09261082
• PubChem SID: 162057499
• PubChem CID: 11708084

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: 14.972924 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; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%