2-chloro-5-methylpyridine-3-carbonitrile

• ChemBase ID: 50573
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1(cnc(c(c1)C#N)Cl)C
• Canonical SMILES: N#Cc1cc(C)cnc1Cl
• InChI: InChI=1S/C7H5ClN2/c1-5-2-6(3-9)7(8)10-4-5/h2,4H,1H3
• InChIKey: ABDCRTUCXNUXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66909-34-0
• MDL Number: MFCD07375374
• PubChem SID: 162055336
• PubChem CID: 12387734

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: 14.987663 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+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H5ClN2

DETAILS

Sigma Aldrich - ADE000761

Other Notes
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