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Toluene → [1,1'-Biphenyl]-3,4',5-tricarboxylic Acid

HRID 2276619
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HRID 2276619 반응식
Br[C:2]1[CH:3]=[C:4]([C:12]([O:14]C)=[O:13])[CH:5]=[C:6]([CH:11]=1)[C:7]([O:9]C)=[O:8].COB([C:20]1[CH:25]=[CH:24][C:23]([C:26]([OH:28])=[O:27])=[CH:22][CH:21]=1)O.C([O-])([O-])=O.[K+].[K+].C1(C)C=CC=CC=1>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.O.C(O)C>[C:2]1([C:20]2[CH:25]=[CH:24][C:23]([C:26]([OH:28])=[O:27])=[CH:22][CH:21]=2)[CH:3]=[C:4]([C:12]([OH:14])=[O:13])[CH:5]=[C:6]([C:7]([OH:9])=[O:8])[CH:11]=1
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

8

반응물 4

HCID 1140TolueneHCID 11430Potassium CarbonateHCID 1039541,3-Benzenedicarboxylic acid, 5-bromo-, 1,3-dimethyl esterHCID 669046664-Carboxybenzeneboronic acid methyl ester

생성물 1

HCID 17960152[1,1'-Biphenyl]-3,4',5-tricarboxylic Acid수율 60.2%

시약·촉매·용매 3

HCID 178418397
HCID 178418397, 화합물
촉매
HCID 702Ethanol용매
HCID 962Water용매

실험 절차

Dimethyl 5-bromoisophthalate (8.15 g, 29.9 mmol), methyl 4-carboxyphenylboronic acid (5.91 g, 32.8 mmol), K2CO3 (8.29 g, 60.0 mmol), toluene (60 mL), ethanol (30 mL) and water (30 mL) are added into a 200 mL round-bottomed flask equipped with a magnetic stir bar and water jacketed condenser. The resulting suspension is degassed for 15 min by sparging with nitrogen gas. Pd(PPh3)4 (0.862 g, 0.746 mmol) is added, and the mixture is heated to reflux overnight under a nitrogen atmosphere. After cooling to room temperature both layers are separated, the organic layer is dried over anhydrous Na2SO4, filtered and the solvent is removed under reduced pressure. The residue is filtered on a short silica plug using acetone as eluent and the solvent is removed by evaporation. The crude product is dissolved in dioxane (50 mL) and an aqueous KOH solution (9 M, 50 mL) is added. This mixture is heated to reflux for 12 h. The solvent is evaporated then the residue is dissolved in H2O (100 mL). The residual solids are filtered off and the filtrate is acidified with concentrated HCl (20 mL). The target compound is collected by filtration, washed with H2O and acetone and dried under vacuum to yield 5.15 g of biphenyl-3,4′,5-tricarboxylic acid (18.0 mmol as a white powder, 60%): mp>300° C.; 1H NMR (400 MHz, DMSO-d6): δ 13.23 (br s, 3H), 8.41 (d, J=1.0 Hz, 1H), 8.33 (t, J=1.0 Hz, 2H), 7.99 (d, J=8.0 Hz, 2H), 7.77 (d, J=8.0 Hz, 2H); 13C NMR (100 MHz, DMSO-d6): δ 167.4, 166.8, 142.8, 140.3, 132.6, 131.8, 130.8, 130.6, 129.9, 127.4; HRMS (EI) calcd. for C15H10O6 (m/e): 286.0477. found: 286.0485; Anal. Calcd for C15H10O6: C, 62.94; H, 3.52. Found: C, 62.54; H, 3.57.

후처리

  1. customequipped with a magnetic stir bar and water jacketed condenser
  2. customThe resulting suspension is degassed for 15 min
  3. customby sparging with nitrogen gas
  4. temperaturethe mixture is heated
  5. temperatureto reflux overnight under a nitrogen atmosphere
  6. customare separated
  7. dry with materialthe organic layer is dried over anhydrous Na2SO4
  8. filtrationfiltered
  9. customthe solvent is removed under reduced pressure
  10. filtrationThe residue is filtered on a short silica plug
  11. customthe solvent is removed by evaporation
  12. dissolutionThe crude product is dissolved in dioxane (50 mL)
  13. additionan aqueous KOH solution (9 M, 50 mL) is added
  14. temperatureThis mixture is heated
  15. temperatureto reflux for 12 h
  16. customThe solvent is evaporated
  17. dissolutionthe residue is dissolved in H2O (100 mL)
  18. filtrationThe residual solids are filtered off
  19. filtrationThe target compound is collected by filtration
  20. washwashed with H2O and acetone
  21. customdried under vacuum

출처 및 근거

ORD 기록
ord-fe271f02dac84aecac6a1b938f207e28
출처 데이터셋
uspto-grants-2015_09
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09132411B2

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