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Triisopropyl borate → 1-Benzothien-7-ylboronic acid

HRID 558110
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HRID 558110 반응식
Br[C:2]1[C:7]2[S:8][CH:9]=[CH:10][C:6]=2[CH:5]=[CH:4][CH:3]=1.C([O:14][B:15](OC(C)C)[O:16]C(C)C)(C)C.C([Li])CCC>C1COCC1>[S:8]1[CH:9]=[CH:10][C:6]2[CH:5]=[CH:4][CH:3]=[C:2]([B:15]([OH:16])[OH:14])[C:7]1=2
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참가 물질

5

반응물 3

HCID 21531Triisopropyl borateHCID 120455387-Bromobenzo[b]thiopheneHCID 178418339Butyllithium

생성물 1

HCID 166405281-Benzothien-7-ylboronic acid수율 75,218.398%

시약·촉매·용매 1

HCID 8028Tetrahydrofuran용매

반응 조건

온도
-70 °C

실험 절차

Combine 7-bromobenzo[b]thiophene (300 g, 1.41 mmol) and tri-isopropylborate (403.6 g, 2.15 mmol) in anhydrous THF (4 L) in a 12-L Morton flask fitted with a mechanical stirrer and cool under nitrogen in a dry-ice/acetone bath to −70° C. Add n-butyl lithium (1.6 M in hexane, 714 g, 1.68 mmol) dropwise at such a rate as to keep the internal temperature less than −67.5° C. After the addition is complete allow the reaction mixture to stir at this temperature for 1 h. Remove the cooling bath and slowly add 4 L of water, which causes the temperature to rise to about −5° C. Next, add concentrated HCl (75 mL) until the pH of the solution is about pH=2. Allow the slurry to stir for 1 h. Add sufficient 5 N aqueous NaOH to adjust the pH of the mixture to about pH=12 and transfer to a 22-L bottom-drop funnel Separate and save the lower aqueous layer. Dilute the upper organic layer with 4 L of methyl-tert-butyl ether and extract with 1 L of 5 N aqueous NaOH. Separate the aqueous layer, combine with the previous aqueous extract and place back in the separatory funnel Wash the aqueous layer with additional methyl-tert-butyl ether (4 L). Again, separate the aqueous layer and transfer to a 12-L, 3-neck round bottom flask fitted with a mechanical stirrer. Cool the solution to +5° C. with an ice-water bath. Add concentrated HCl slowly until the pH of the solution is about pH=2. Stir the mixture for 30 minutes and then filter off the resulting solid. Rinse the solid on the funnel twice with 2 L of water and allow to air-dry for 30 min. Place the solid in a vacuum oven at 50° C. and dry under vacuum overnight. The dried solid is slurried with 2 L of n-heptane for 30 min to remove the yellow color. Again filter off the solid, air-dry for 30 min and then vacuum-dry at 40° C. overnight to give the title compound (188.8 g, 75%) as a white solid. 1H NMR (400 MHz, CD3OD) δ 7.86 (d, J=8 Hz, 1H), 7.49-7.57 (m, 2H), 7.30-7.39 (m, 2H).

후처리

  1. customthe internal temperature less than −67.5° C
  2. additionAfter the addition
  3. customRemove the cooling bath and slowly add 4 L of water, which
  4. customto rise to about −5° C
  5. additionNext, add concentrated HCl (75 mL) until the pH of the solution
  6. stirringto stir for 1 h
  7. additionAdd sufficient 5 N aqueous NaOH
  8. customSeparate
  9. additionDilute the upper organic layer with 4 L of methyl-tert-butyl ether
  10. extractionextract with 1 L of 5 N aqueous NaOH
  11. customSeparate the aqueous layer
  12. extractionaqueous extract
  13. washWash the aqueous layer with additional methyl-tert-butyl ether (4 L)
  14. customAgain, separate the aqueous layer and transfer to a 12-L, 3-neck round bottom flask
  15. customfitted with a mechanical stirrer
  16. temperatureCool the solution to +5° C. with an ice-water bath
  17. additionAdd concentrated HCl slowly until the pH of the solution
  18. stirringStir the mixture for 30 minutes
  19. filtrationfilter off the resulting solid
  20. washRinse the solid on the funnel twice with 2 L of water
  21. customto air-dry for 30 min
  22. customat 50° C.
  23. customdry under vacuum overnight
  24. waitThe dried solid is slurried with 2 L of n-heptane for 30 min
  25. customto remove the yellow color
  26. filtrationAgain filter off the solid
  27. customair-dry for 30 min
  28. customvacuum-dry at 40° C. overnight

출처 및 근거

ORD 기록
ord-1c2e585f47da46e7af0985ce159f0773
출처 데이터셋
uspto-grants-2011_11
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08063035B2

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