5-(chloromethyl)-6-methylpyridine-2-carbonitrile

• ChemBase ID: 800569
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: n1c(ccc(c1C)CCl)C#N
• Canonical SMILES: N#Cc1ccc(c(n1)C)CCl
• InChI: InChI=1S/C8H7ClN2/c1-6-7(4-9)2-3-8(5-10)11-6/h2-3H,4H2,1H3
• InChIKey: RVDMJZGAUHRAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-6-methylpyridine-2-carbonitrile
• IUPAC Traditional name: 5-(chloromethyl)-6-methylpyridine-2-carbonitrile
• Synonyms: 5-(CHLOROMETHYL)-6-METHYLPYRIDINE-2-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7160926
• LogD (pH = 7.4): 1.7161317
• Log P: 1.7161322
• Molar Refractivity: 43.7091 cm^3
• Polarizability: 16.699657 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%