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Chemical Structure| 51903-64-1 Chemical Structure| 51903-64-1

Structure of 51903-64-1

Chemical Structure| 51903-64-1

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Product Details of [ 51903-64-1 ]

CAS No. :51903-64-1
Formula : C9H6F3NO
M.W : 201.15
SMILES Code : FC(C1=CC(N=C=O)=CC=C1C)(F)F
MDL No. :MFCD03427212
InChI Key :XWSZWQGFJRBXMO-UHFFFAOYSA-N
Pubchem ID :3449170

Safety of [ 51903-64-1 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H227-H301+H331-H315-H319-H334-H335
Precautionary Statements:P210-P261-P264-P270-P271-P280-P284-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
Class:6.1
UN#:2206
Packing Group:

Application In Synthesis of [ 51903-64-1 ]

* 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 [ 51903-64-1 ]

[ 51903-64-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 6398-87-4 ]
  • [ 51903-64-1 ]
  • [ 1026988-03-3 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 314-[3-([4-methyl-3-(trifluoromethyl)phenyl]carbamoyl}amino)benzyl]-amino}-1H-pyrazole-3-carboxamide trifluoroacetate Preparation of 1-(3-formylphenyl)-3-(4-methyl-3-trifuoromethylphenyl)urea The urea was prepared in the following manner: 3 g of 3-nitrobenzaldehyde (20 mmol), 3.4 ml of ethylene glycol (60 mmol) and 0.3 g of para-toluenesulfonic acid dissolved in 250 ml of toluene are boiled for 4 hours and the mixture is then poured into 100 ml of saturated sodium bicarbonate solution and extracted with twice 50 ml of ethyl acetate. The combined organic phases are washed with water, dried over sodium sulfate and evaporated under vacuum. The crude product is directly hydrogenated in 20 ml of THF in the presence of 160 mg of platinum oxide in a Parr flask. After hydrogenation for 4 hours at room temperature, the reaction mixture is filtered through Celite. To avoid any degradation, the aniline obtained is left dissolved in the THF at a concentration of 10 mmol/20 ml and used in this form for the formation of the urea. 2 ml of the aniline solution (1 mmol) are treated with 200 mg of 4-methyl-3-trifluoromethylphenyl isocyanate for 4 hours at room temperature. The mixture is poured into 100 ml of 10% HCl solution and extracted with twice 50 ml of ethyl acetate. The combined organic phases are washed with water, dried over sodium sulfate and evaporated under vacuum. 320 mg of expected product are isolated in the form of a solid. (quantitative yield) EIMS ([M+H]+): 323. RT=4.37 min (acetonitrile/water gradient from 30% to 90%-Method B).Preparation of Example 31:Example 31 was prepared according to the method described for Example 1, starting with 200 mg of resin (ii), 193 mg of urea (0.6 mmol, 3 eq.) and 66 mg of sodium cyanoborohydride (1 mmol; 5 eq.). After purification by preparative HPLC, 36.7 mg of product 31 are isolated. (yield=34%). EIMS ([M+H]+): 433. RT=4.64 min (acetonitrile/water gradient from 5% to 85%-Method B).
 

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