2-(5-bromo-4-methylpyridin-2-yl)acetonitrile

• ChemBase ID: 807325
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: C(C#N)c1ncc(c(c1)C)Br
• Canonical SMILES: Cc1cc(CC#N)ncc1Br
• InChI: InChI=1S/C8H7BrN2/c1-6-4-7(2-3-10)11-5-8(6)9/h4-5H,2H2,1H3
• InChIKey: NHFTVLGHDWLJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-4-methylpyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(5-bromo-4-methylpyridin-2-yl)acetonitrile
• Synonyms: (5-BROMO-4-METHYL-PYRIDIN-2-YL)-ACETONITRILE

CALCULATED PROPERTIES

• Acid pKa: 12.284032
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1160889
• LogD (pH = 7.4): 2.1192484
• Log P: 2.119295
• Molar Refractivity: 46.48 cm^3
• Polarizability: 17.561928 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%