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Chemical Structure| 31664-87-6 Chemical Structure| 31664-87-6

Structure of 31664-87-6

Chemical Structure| 31664-87-6

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Product Details of [ 31664-87-6 ]

CAS No. :31664-87-6
Formula : C9H8N2O2
M.W : 176.17
SMILES Code : N#CC1=C(C)C=C([N+]([O-])=O)C=C1C

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Application In Synthesis of [ 31664-87-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 31664-87-6 ]

[ 31664-87-6 ] Synthesis Path-Downstream   1~2

  • 1
  • potassium cyanide [ No CAS ]
  • [ 16947-63-0 ]
  • [ 31664-87-6 ]
  • 2
  • [ 16947-63-0 ]
  • copper(l) cyanide [ No CAS ]
  • [ 31664-87-6 ]
YieldReaction ConditionsOperation in experiment
53% With potassium cyanide; tetrafluoroboric acid; tert-butyl nitrate; In acetonitrile; at 50℃; for 1.0h;Inert atmosphere; tert -Butyl nitrate (0.930 g, 9.03 mmol) was added to a suspension of the aniline S1 1(1.25 g, 7.52 mmol), KCN (1.47g, 22.6mmol), CuCN (0.202 g, 2.26 mmol),mmol), and 42% HBF4 (2.64 mL, 15.0 mmol) in acetonitrile (40 mL) at 50 C and then the reaction mixture was stirred for 1 h at the same temperature. After evaporation of the organic solvent, water was added to the residue and mixture was extracted with EtOAc. The combined extracts were washed with dil. HCl and sat. NaCl, drie S2 (1.40 g, 53% ), which was recrystallized from iPr2O.IR (KBr) numax (cm-1) 3099, 2965, 2226, 1777, 1766, 1651, 1607, 1361, 1099, 799, 745. 1H NMR (600 MHz,CDCl3) delta 2.67 (s, 6H), 8.00 (s, 2H). 13C NMR (150MHz,CDCl3) delta 21.10, 115.58, 119.34, 122.12, 144.40, 149.50. MS (FAB): calcd for [M + H] + C9H9N2O2, m/z 177; found, 177. mp: 100 -102 C . Anal calcd for C9H9N2O2: C,61.36;H, 4.58;N, 15.90; found: C, 61.19; H, 4.51; N, 15.66.
 

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