2-(4-bromo-6-methylpyridin-2-yl)acetonitrile

• ChemBase ID: 807216
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: C(C#N)c1nc(cc(c1)Br)C
• Canonical SMILES: N#CCc1cc(Br)cc(n1)C
• InChI: InChI=1S/C8H7BrN2/c1-6-4-7(9)5-8(11-6)2-3-10/h4-5H,2H2,1H3
• InChIKey: GWQMYQPTNGGHON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-6-methylpyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4-bromo-6-methylpyridin-2-yl)acetonitrile
• Synonyms: (4-BROMO-6-METHYL-PYRIDIN-2-YL)-ACETONITRILE

CALCULATED PROPERTIES

• Acid pKa: 12.075533
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7289405
• LogD (pH = 7.4): 1.7371279
• Log P: 1.7372437
• Molar Refractivity: 46.0303 cm^3
• Polarizability: 17.558285 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%