6-chloro-2-methylpyridine-3-carbonitrile

• ChemBase ID: 52774
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1(c(nc(cc1)Cl)C)C#N
• Canonical SMILES: Cc1nc(Cl)ccc1C#N
• InChI: InChI=1S/C7H5ClN2/c1-5-6(4-9)2-3-7(8)10-5/h2-3H,1H3
• InChIKey: PCDPITLPCWBXRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-chloro-2-methylpyridine-3-carbonitrile
• Synonyms: 6-Chloro-2-methylnicotinonitrile

Database IDs

• CAS Number: 66909-36-2
• MDL Number: MFCD07082897
• PubChem SID: 162057537
• PubChem CID: 12387737

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5672616
• LogD (pH = 7.4): 1.5672616
• Log P: 1.5672616
• Molar Refractivity: 40.0803 cm^3
• Polarizability: 14.974269 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%; 98%