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[ CAS No. 115029-24-8 ]

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Chemical Structure| 115029-24-8
Chemical Structure| 115029-24-8
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CAS No. :115029-24-8 MDL No. :MFCD00010322
Formula : C8H4F4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :208.11 g/mol Pubchem ID :518003
Synonyms :

Safety of [ 115029-24-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 115029-24-8 ]

  • Upstream synthesis route of [ 115029-24-8 ]
  • Downstream synthetic route of [ 115029-24-8 ]

[ 115029-24-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 115029-24-8 ]
  • [ 69409-98-9 ]
YieldReaction ConditionsOperation in experiment
58% With diphenyl phosphoryl azide; triethylamine; copper(l) chloride In <i>tert</i>-butyl alcohol at 20 - 85℃; Large scale To the solution of 2-fluoro-4-(trifluoromethyl)benzoic acid (1 kg, 4.805 mol, 1.00 equivalent “eq.”) and CuCl (14.26 g, 0.144 mol, 0.03 eq.) in t-BuOH (11.7 L) was added triethylamine (TEA, 533.8 g, 5.286 mol, 1.10 eq.) dropwise at room temperature (rt). Then the solution was heated to 50° C. and diphenylphosphoryl azide (DPPA, 1393 g, 5.045 mol, 1.05 eq.) was added dropwise to the solution at 50-60° C. After heating at 80-85° C. overnight the solution was concentrated under vacuum. The residual was dissolved in H2O and filtered. The filtrate was extracted with ethyl acetate. The organic layers was dried with Na2SO4, filtered and concentrated under vacuum. The residual was dissolved in tent-Butyl methyl ether (TBME) and HCl (gas) was bubbled in for 2 hours. The filtrate was collected and dissolved in water and basified with 2 M NaOH. The solution was extracted with TBME. The organic layers were dried and concentrated under vacuum to give 2-fluoro-4-(trifluoromethyl)aniline (498 g, 58percent) as a red oil. [0271] 1H-NMR (300 MHz, CDCl3) δ 7.27 (m, 2H), 6.82 (m, 1H), 4.05 (bs, 2H) [0272] MS: m/z=180 [M+H]+
Reference: [1] Patent: US2013/281710, 2013, A1, . Location in patent: Paragraph 0268; 269; 270
  • 2
  • [ 23228-45-7 ]
  • [ 115029-24-8 ]
YieldReaction ConditionsOperation in experiment
11.8 g With 18-crown-6 ether; potassium fluoride dihydrate In 1,3-dioxaneReflux In the first step, 55 ml of tetrahydrofuran and 2,2,6,6-tetramethylpiperidine (15.5 g, 0.11 mol) were mixed under nitrogen and then cooled to _20 ° C followed by temperature -25 ° C To -20 ° C, a solution of 2M isopropylmagnesium chloride in tetrahydrofuran (53 ml, 0.105 mol) was added dropwise and the reaction was stirred for half an hour. The reaction solution was cooled to -78 ° C and then controlled to a temperature of -78 ° C to -65 ° C. To a solution of m-chlorotrifluoromethylbenzene (18.1 g, 0.1 mol)The reaction was carried out for 1 hour, followed by the introduction of carbon dioxide gas into the system until the reaction was no longer absorbed. After the reaction was complete, the reaction was quenched with 10percent hydrochloric acid, 150 ml of ethyl acetate was added and the organic layer was evaporated to dryness For the next step reaction; the second step, the first step of the product by adding 110 ml of dioxane, stirring completely dissolved,Potassium fluoride dihydrate (20.7 g, 0.22 mol) and 18-crown-6 (0.005 mol) were added and heated to reflux. The reaction was terminated, cooled, added with water and 350 ml of ethyl acetate. The organic layer was washed with saturated brine and evaporated to dryness. The organic solvent was added to methanol and heptane 1: 4 to recrystallize to give 2-fluoro-4-trifluoromethyl Benzoic acid 11.8 g, two steps yield 57percent, HPLC: 98.8percent, HNMR structure in line with the purity of 98percent or more.
Reference: [1] Patent: CN106083563, 2016, A, . Location in patent: Paragraph 0011
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