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(Trimethylsilyl)acetonitrile → HCID 86709946, Verbindung

HRID 1526784
Notizen
Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 1526784
Br[C:2]1[CH:3]=[C:4]([CH:9]2[O:13][CH2:12][CH2:11][O:10]2)[CH:5]=[C:6]([Br:8])[CH:7]=1.C[Si]([CH2:18][C:19]#[N:20])(C)C>CN(C=O)C.C(OCC)C.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd].[F-].[F-].[Zn+2].CC1(C)C2C(=C(P(C3C=CC=CC=3)C3C=CC=CC=3)C=CC=2)OC2C(P(C3C=CC=CC=3)C3C=CC=CC=3)=CC=CC1=2>[Br:8][C:6]1[CH:7]=[C:2]([CH2:18][C:19]#[N:20])[CH:3]=[C:4]([CH:9]2[O:13][CH2:12][CH2:11][O:10]2)[CH:5]=1
KomponentenReaktionsbedingungenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

8

Edukt 2

HCID 87557(Trimethylsilyl)acetonitrileHCID 11301269HCID 11301269, Verbindung

Produkt 1

HCID 86709946HCID 86709946, VerbindungAusbeute 104,8 %

Reagenzien, Katalysatoren, Lösungsmittel 5

HCID 6360441,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)Katalysator
HCID 9811564
Bis(dibenzylideneacetone)palladium
Katalysator
HCID 10129912Zinc(II) fluorideKatalysator
HCID 3283Diethyl EtherLösungsmittel
HCID 6228DimethylformamideLösungsmittel

Reaktionsbedingungen

Temperatur
90 °C

Versuchsvorschrift

To a screw-capped vial containing 2-(3,5-dibromophenyl)-1,3-dioxolane (4.g, 12.99 mmol), Xantphos (0.15 g, 0.26 mmol), Pd2(dba)3 in anhydrous DMF (5.0 mL) was added trimethylsilyl acetonitrile (2.20 mL, 16.07 mmol) and the reaction mixture was degassed with nitrogen for 15 min to give an orange-red suspension. To the above mixture was added ZnF2 under nitrogen atmosphere and the vial sealed with a cap containing a PTFE/silicone septum under nitrogen. The heterogeneous mixture was heated with stirring at 90° C. in an oil bath to give an olive green suspension. The reaction mixture was let stirred at 90° C. for 22 h to give a dark brown suspension/solution. The reaction mixture cooled to room temperature and diluted with diethyl ether (100 mL). The resulting solution was washed with water (2×75 mL). The organic layer was removed and evaporated in vacuo and the residue was dissolved in ethyl acetate (50 mL), dried over anhydrous Na2SO4, filtered and evaporated in vacuo to afford an orange-red viscous liquid (3.65 g). Purification of the crude product by Silica-gel flash chromatography on silica gel column and elution with 10-80% ethyl acetate in hexanes afforded the desired product as a pale yellow viscous liquid (1.95 g). LC-MS analysis of the liquid shows the desired product's mass: m/z 268 (79BrM+H), m/z 270 (81BrM+H), m/z 290 (79BrM+Na), and m/z 292 (81BrM+Na); GC-MS (EI mode) analysis also shows the desired product's mass: m/z 266 (79BrM+) and m/z 268 (81BrM+), Calcd for C11H10BrNO2: 268.11. 1H NMR (400 MHz, CDCl3): δ 3.72 (s, 2H, —CH2CN), 3.98-4.05 (M, 2H, —CH2—O—), 4.06-4.13 (M, 2H, —CH2—O—), 5.75 (s, 1H, O—CH—O), 7.36 (s, 1H), 7.47 (s, 1H), 7.58 (s, 1H). 1H NMR spectrum of the liquid was consistent with the suggested structure of the product.

Aufarbeitung

  1. customthe reaction mixture was degassed with nitrogen for 15 min
  2. customto give an orange-red suspension
  3. customthe vial sealed with a cap
  4. temperatureThe heterogeneous mixture was heated
  5. customto give an olive green suspension
  6. stirringThe reaction mixture was let stirred at 90° C. for 22 h
  7. customto give a dark brown suspension/solution
  8. temperatureThe reaction mixture cooled to room temperature
  9. washThe resulting solution was washed with water (2×75 mL)
  10. customThe organic layer was removed
  11. customevaporated in vacuo
  12. dissolutionthe residue was dissolved in ethyl acetate (50 mL)
  13. dry with materialdried over anhydrous Na2SO4
  14. filtrationfiltered
  15. customevaporated in vacuo

Quellen und Nachweise

ORD-Eintrag
ord-3dba37d9a5aa45de9d9dc5b424300921
Quelldatensatz
uspto-grants-2015_07
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US09085606B2

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