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[ CAS No. 16499-54-0 ]

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2D
Chemical Structure| 16499-54-0
Chemical Structure| 16499-54-0
Structure of 16499-54-0 *Storage: {[proInfo.prStorage]}

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Product Details of [ 16499-54-0 ]

CAS No. :16499-54-0MDL No. :MFCD03407460
Formula : C8H7F3N2O Boiling Point : -
Linear Structure Formula :-InChI Key :-
M.W :204.15Pubchem ID :-
Synonyms :

Computed Properties of [ 16499-54-0 ]

TPSA : - H-Bond Acceptor Count : -
XLogP3 : - H-Bond Donor Count : -
SP3 : - Rotatable Bond Count : -

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Application In Synthesis of [ 16499-54-0 ]

  • Downstream synthetic route of [ 16499-54-0 ]

[ 16499-54-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 16499-52-8 ]
  • [ 16499-54-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: aq. H2SO4 2: H2 / Pd-C
792 mg With water; hydrazine hydrate In ethanol at 45℃; for 3h; Reflux; 10.1 Step 1 Step 1 To a solution of 2-nitro-5-(trifluoromethyl)aniline (5.00 g, 24.3 mmol) and concentrated hydrochloric acid (6.1 mL) in water (50 mL) was added dropwise under ice-cooling, an aqueous solution (15 mL) of sodium nitrite (1.84 g, 26.7 mmol), and the mixture was stirred at room temperature for 1 hr. Insoluble material was filtered off and to the obtained filtrate under ice-cooling, an aqueous solution (20 mL) of copper cyanide (2.91 g, 29.2 mmol) and sodium cyanide (600 mg, 12.2 mmol) was added dropwise. Toluene (9 mL) was added, and the mixture was stirred at room temperature for 15 hrs. The reaction mixture was diluted with chloroform. The mixture was washed with water and saturated brine, dried over sodium sulfate and concentrated under reduced pressure. The obtained concentrated residue was suspended in ethanol (100 mL), and hydrazine monohydrate (2.43 g, 48.6 mmol) was added. While heating the mixture to 45° C., Raney Ni (1.2 g) was added in several times, and the mixture was stirred at 60° C. for 1 hr. and heated under reflux for 2 hrs. After allowing to cool to room temperature, insoluble material was filtered off and the filtrate was concentrated under reduced pressure. The obtained concentrated residue was dissolved in ethyl acetate, and the mixture was washed with water and saturated brine, dried over sodium sulfate and concentrated under reduced pressure. The concentrated residue was purified by silica gel column chromatography (33-50% ethyl acetate/hexane) to give 2-amino-5-trifluoromethylbenzamide as a brown powder (792 mg, 16% for 2 steps).
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