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Type HazMat fee for 500 gram (Estimated)
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Chemical Structure| 40971-95-7 Chemical Structure| 40971-95-7

Structure of 40971-95-7

Chemical Structure| 40971-95-7

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Product Details of [ 40971-95-7 ]

CAS No. :40971-95-7
Formula : C6H2ClF3N4
M.W : 222.56
SMILES Code : FC(C1=NN=C2C=CC(Cl)=NN21)(F)F
MDL No. :MFCD00505462

Safety of [ 40971-95-7 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H301
Precautionary Statements:P301+P310
Class:6.1
UN#:2811
Packing Group:

Application In Synthesis of [ 40971-95-7 ]

* 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 [ 40971-95-7 ]

[ 40971-95-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 40971-95-7 ]
  • [ 302348-51-2 ]
  • [4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol [ No CAS ]
YieldReaction ConditionsOperation in experiment
670 mg With potassium phosphate; bis(tri-tert-butylphosphine)palladium(0); In 1,4-dioxane; water; at 90℃; for 16h; A mixutre of <strong>[302348-51-2][4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol</strong> (1.5 g, 6.41 mmol), 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (1 g, 4.49 mmol), Pd(i-Bu3P)2 (459.25 mg, 0.90 mmol) and K3P04 (1.91 g, 8.99 mmol) in 1,4-dioxane (60 mL) and water (10 mL) was stirred at 90 C for 16 hours. After cooling to r.t., the mixture was concentrated to give the crude product. The crude product was purified by flash chromatography on silica gel (EtOAc in PE = 0 to 100percent) to give the product (670 mg, 2.28 mmol) as a solid. 1H NMR (400MHz, DMSO-rf6) __ = 8.67 (d, 1H), 8.22 (d, 1H), 8.11 (d, 2H), 7.56 (d, 2H), 5.39 (t, 1H), 4.61 (d, 2H).
  • 2
  • [ 40971-95-7 ]
  • [ 302348-51-2 ]
  • C14H8F6N4O [ No CAS ]
  • 3
  • [ 40971-95-7 ]
  • [ 881402-22-8 ]
  • C13H5F7N4O [ No CAS ]
YieldReaction ConditionsOperation in experiment
22.78 mg With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate; In 1,4-dioxane; water; at 90℃; for 16.0h;Inert atmosphere; A mixture of A-1 (150.00 mg, 673.98 mmol), <strong>[881402-22-8][2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid</strong> (150.92 mg, 673.98 mmol) and Cs2C03 (439.19 mg, 1.35 mmol) in dioxane (3 mL) and H20 (300 __) was added Pd(dppf)Cl2.CH2Ci2 (82.56 mg, 101.10 mmol) was stirred at 90 C for 16 hours under N2. After cooling to room temperature, the mixture was concentrated to give a residue that was purified by prep-TLC (silica gel, EtOAc:PE = 1:2) to afford Compound 18 (22.78 mg, 62.21 mmol) as a solid. 1H NMR (400MHz, CDC13) _ = 8.34 (d, 1H), 7.85 - 7.79 (m, 2H), 7.50 - 7.43 (m, 1H), 7.37 - 7.31 (t, 1H). LCMS R, = 1.19 min using Method A, MS ESI calcd. for C13H6F7N40 [M+H]+ 367.0, found 367.2.
 

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