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Chemical Structure| 17417-09-3 Chemical Structure| 17417-09-3

Structure of 17417-09-3

Chemical Structure| 17417-09-3

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Product Details of [ 17417-09-3 ]

CAS No. :17417-09-3
Formula : C7H3FN2O2
M.W : 166.11
SMILES Code : FC1=C(C=C(C=C1)N(=O)=O)C#N
MDL No. :MFCD00042299
InChI Key :YLACBMHBZVYOAP-UHFFFAOYSA-N
Pubchem ID :519417

Safety of [ 17417-09-3 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302+H312+H332-H315-H319-H335
Precautionary Statements:P261-P280-P305+P351+P338

Application In Synthesis of [ 17417-09-3 ]

* 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 [ 17417-09-3 ]

[ 17417-09-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 463-71-8 ]
  • [ 16588-02-6 ]
  • [ 17417-09-3 ]
  • [ 39835-09-1 ]
  • [ 57381-56-3 ]
  • 5-Nitro-2-(trifluoromethylthio)benzonitrile [ No CAS ]
  • 2
  • [ 463-71-8 ]
  • [ 10199-89-0 ]
  • [ 17417-09-3 ]
  • [ 39835-09-1 ]
  • [ 57381-56-3 ]
  • 5-Nitro-2-(trifluoromethylthio)benzonitrile [ No CAS ]
  • 3
  • [ 17417-09-3 ]
  • [ 84478-72-8 ]
  • [ 1228590-73-5 ]
YieldReaction ConditionsOperation in experiment
100% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 1h; To a solution of 3-cyano-4-fluoronitrobenzene (7.0 g, 42.1 mmol) and <strong>[84478-72-8]5-amino-2-chloro-4-fluorophenol</strong> (6.8 g, 42.1 itimol) in N,N-dimethylformamide (200 mL) was added potassium carbonate (8.71 g, 63.1 itimol) , and the mixture was stirred at room temperature for 1 hr. Insoluble material was filtered off, and the filtrate was concentrated under reduced pressure. Water (200 mL) was added to the residue, and the mixture was extracted with ethyl acetate (270 mL) /tetrahydrofuran (30 mL) . The organic layer was washed with saturated brine (200 mLchi2) and dried over anhydrous sodium sulfate. Insoluble material was filtered off, and the filtrate was purified by basic silica gel column chromatography (eluate: ethyl acetate). The obtained solution was concentrated under reduced pressure to give the title compound (13.1 g, quantitative) as a yellow powder . 1H-NMR (DMSO-d6, 300 MHz) delta 5.75 (2H, s) , 6.79 (IH, d, J = 8.1 Hz), 6.96 (IH, d, J = 9.3 Hz), 7.46 (IH, d, J = 11.0 Hz), 8.43 (IH, dd, J = 9.3, 2.8 Hz), 8.87 (IH, d, J = 2.8 Hz).
  • 4
  • [ 17417-09-3 ]
  • [ 129799-08-2 ]
  • [ 1350459-99-2 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; for 36h;Reflux; Example 1A 1-tert-butyl 3-methyl 4-(2-cyano-4-nitrophenyl)piperazine-1,3-dicarboxylate To a solution of <strong>[129799-08-2]1-tert-butyl 3-methyl piperazine-1,3-dicarboxylate</strong> (80 g, 328 mmol) and N,N-diisopropylethylamine (192 mL, 741 mmol) in 300 mL of dry tetrahydrofuran was added 2-fluoro-5-nitrobenzonitrile (36 g, 219 mmol) at room temperature. The reaction mixture was heated to reflux for 36 hours. The reaction was concentrated and the resulting residue was purified by silica gel chromatography (30% ethyl acetate in hexane) to give the title compound: 1H NMR (300 MHz, DMSO-d6) delta ppm 1.41 (s, 9H), 3.01-3.15 (m, 1H), 3.29-3.36 (m, 1H), 3.34-3.36 (m, 1H), 3.48-3.55 (m, 1H), 3.66 (s, 3H), 3.72-3.76 (m, 1H), 4.43-7.48 (m, 1H), 4.96-4.98 (m, 1H), 7.30 (d, J=9.1 Hz, 1H), 8.32 (dd, J=9.5, 2.8 Hz, 1H), 8.55 (d, J=2.8 Hz, 1H); MS (DCI/NH3) m/z 391 (M+H)+.
  • 5
  • [ 18113-07-0 ]
  • [ 17417-09-3 ]
  • C14H9ClN2O4 [ No CAS ]
 

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