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CCOC(=O)C(C#N)C1=CC=C(C=C1)F製品情報
ethyl 2-cyano-2-(4-fluorophenyl)acetate (CAS 15032-42-5) product identity, structure identifiers and related reaction data for chemical intermediate research and sourcing review.
想定用途
専門的研究・工業用途限定
データベース ID 11310281
安全上の注意
For professional research and industrial use only. Review the supplier safety data sheet before handling.
合成データ
12 反応 · 12 文献
反応条件: temp:0.00; pressure:0.00; stir:
ソース ID: ord-0be8c48dfc8a46e2b0897f1b2395fbc6反応条件: temp:40.01; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: To a solution of sodium hydride (4.2 g, 177.7 mmol) in THF was added 4-fluoro phenyl acetonitrile (10 g, 74.0 mmol) at −10° C. The reaction mixture was stirred for 15 min at the same temperature. Diethyl carbonate (10.5 g, 88.0 mmol) was added to the reaction mixture and the reaction mixture was allowed to come to room temperature and heated to 40° C. (Caution: Reaction will start suddenly and exothermic). The heating path was removed immediately once the reaction was started and the reaction mixture was cooled under ice/acetone. The solution was allowed to come to room temperature and stirred for 1 h. The reaction mass was cooled to 0° C. and quenched with aqueous saturated ammonium chloride and extracted with ethyl acetate (50 mL×3). The combined organic layer was washed with water (50 mL), brine solution (50 mL), dried over anhydrous Na2SO4 and evaporated under reduced pressure to give ethyl 2-cyano-2-(4-fluorophenyl)acetate as crude compound as crude compound (10 g). The crude compound was taken to the next step without further purification. LC-MS (M−H)+=206.2. 1H NMR (400 MHz, CDCl3) δ ppm 7.44 (2H, m), 7.11 (2H, m), 4.69 (1H, s), 4.27-4.22 (2H, q, J=7.2 Hz). 1.26 (3H, m) to come to room temperature Reaction The heating path was removed immediately once the reaction the reaction mixture was cooled under ice/acetone to come to room temperature stirred for 1 h The reaction mass was cooled to 0° C. quenched with aqueous saturated ammonium chloride extracted with ethyl acetate (50 mL×3) The combined organic layer was washed with water (50 mL), brine solution (50 mL) dried over anhydrous Na2SO4 evaporated under reduced pressure
ソース ID: ord-8f338a221f1248a991c4751c2b2ce670反応条件: temp:40.01; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: To a solution of sodium hydride (4.2 g, 177.7 mmol) in THF was added 4-fluoro phenyl acetonitrile (10 g, 74.0 mmol) at −10° C. The reaction mixture was stirred for 15 min at the same temperature. Diethyl carbonate (10.5 g, 88.0 mmol) was added to the reaction mixture and the reaction mixture was allowed to come to room temperature and heated to 40° C. (Caution: Reaction will start suddenly and exothermic). The heating path was removed immediately once the reaction was started and the reaction mixture was cooled under ice/acetone. The solution was allowed to come to room temperature and stirred for 1 h. The reaction mass was cooled to 0° C. and quenched with aqueous saturated ammonium chloride and extracted with ethyl acetate (50 mL×3). The combined organic layer was washed with water (50 mL), brine solution (50 mL), dried over anhydrous Na2SO4 and evaporated under reduced pressure to give ethyl 2-cyano-2-(4-fluorophenyl)acetate as crude compound as crude compound (10 g). The crude compound was taken to the next step without further purification. LC-MS (M−H)+=206.2. 1H NMR (400 MHz, CDCl3) δ ppm 7.44 (2H, m), 7.11 (2H, m), 4.69 (1H, s), 4.27-4.22 (2H, q, J=7.2 Hz). 1.26 (3H, m) to come to room temperature Reaction The heating path was removed immediately once the reaction the reaction mixture was cooled under ice/acetone to come to room temperature stirred for 1 h The reaction mass was cooled to 0° C. quenched with aqueous saturated ammonium chloride extracted with ethyl acetate (50 mL×3) The combined organic layer was washed with water (50 mL), brine solution (50 mL) dried over anhydrous Na2SO4 evaporated under reduced pressure
ソース ID: ord-b25ffc7a8e78498ca5328c9259d3718b反応条件: temp:40.01; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: To a solution of sodium hydride (4.2 g, 177.7 mmol) in THF was added 4-fluoro phenyl acetonitrile (10 g, 74.0 mmol) at −10° C. The reaction mixture was stirred for 15 min at the same temperature. Diethyl carbonate (10.5 g, 88.0 mmol) was added to the reaction mixture and the reaction mixture was allowed to come to room temperature and heated to 40° C. (Caution: Reaction will start suddenly and exothermic). The heating path was removed immediately once the reaction was started and the reaction mixture was cooled under ice/acetone. The solution was allowed to come to room temperature and stirred for 1 h. The reaction mass was cooled to 0° C. and quenched with aqueous saturated ammonium chloride and extracted with ethyl acetate (50 mL×3). The combined organic layer was washed with water (50 mL), brine solution (50 mL), dried over anhydrous Na2SO4 and evaporated under reduced pressure to give ethyl 2-cyano-2-(4-fluorophenyl)acetate as crude compound as crude compound (10 g). The crude compound was taken to the next step without further purification. LC-MS (M−H)+=206.2. 1H NMR (400 MHz, CDCl3) δ ppm 7.44 (2H, m), 7.11 (2H, m), 4.69 (1H, s), 4.27-4.22 (2H, q, J=7.2 Hz). 1.26 (3H, m) to come to room temperature Reaction The heating path was removed immediately once the reaction the reaction mixture was cooled under ice/acetone to come to room temperature stirred for 1 h The reaction mass was cooled to 0° C. quenched with aqueous saturated ammonium chloride extracted with ethyl acetate (50 mL×3) The combined organic layer was washed with water (50 mL), brine solution (50 mL) dried over anhydrous Na2SO4 evaporated under reduced pressure
ソース ID: ord-b25ffc7a8e78498ca5328c9259d3718b反応条件: temp:40.01; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: To a solution of sodium hydride (4.2 g, 177.7 mmol) in THF was added 4-fluoro phenyl acetonitrile (10 g, 74.0 mmol) at −10° C. The reaction mixture was stirred for 15 min at the same temperature. Diethyl carbonate (10.5 g, 88.0 mmol) was added to the reaction mixture and the reaction mixture was allowed to come to room temperature and heated to 40° C. (Caution: Reaction will start suddenly and exothermic). The heating path was removed immediately once the reaction was started and the reaction mixture was cooled under ice/acetone. The solution was allowed to come to room temperature and stirred for 1 h. The reaction mass was cooled to 0° C. and quenched with aqueous saturated ammonium chloride and extracted with ethyl acetate (50 mL×3). The combined organic layer was washed with water (50 mL), brine solution (50 mL), dried over anhydrous Na2SO4 and evaporated under reduced pressure to give ethyl 2-cyano-2-(4-fluorophenyl)acetate as crude compound as crude compound (10 g). The crude compound was taken to the next step without further purification. LC-MS (M−H)+=206.2. 1H NMR (400 MHz, CDCl3) δ ppm 7.44 (2H, m), 7.11 (2H, m), 4.69 (1H, s), 4.27-4.22 (2H, q, J=7.2 Hz). 1.26 (3H, m) to come to room temperature Reaction The heating path was removed immediately once the reaction the reaction mixture was cooled under ice/acetone to come to room temperature stirred for 1 h The reaction mass was cooled to 0° C. quenched with aqueous saturated ammonium chloride extracted with ethyl acetate (50 mL×3) The combined organic layer was washed with water (50 mL), brine solution (50 mL) dried over anhydrous Na2SO4 evaporated under reduced pressure
ソース ID: ord-c0e76f7eb4994f97b9d407a438d3b6ba反応条件: temp:0.00; pressure:0.00; stir:
ソース ID: ord-0be8c48dfc8a46e2b0897f1b2395fbc6反応条件: temp:40.01; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: To a solution of sodium hydride (4.2 g, 177.7 mmol) in THF was added 4-fluoro phenyl acetonitrile (10 g, 74.0 mmol) at −10° C. The reaction mixture was stirred for 15 min at the same temperature. Diethyl carbonate (10.5 g, 88.0 mmol) was added to the reaction mixture and the reaction mixture was allowed to come to room temperature and heated to 40° C. (Caution: Reaction will start suddenly and exothermic). The heating path was removed immediately once the reaction was started and the reaction mixture was cooled under ice/acetone. The solution was allowed to come to room temperature and stirred for 1 h. The reaction mass was cooled to 0° C. and quenched with aqueous saturated ammonium chloride and extracted with ethyl acetate (50 mL×3). The combined organic layer was washed with water (50 mL), brine solution (50 mL), dried over anhydrous Na2SO4 and evaporated under reduced pressure to give ethyl 2-cyano-2-(4-fluorophenyl)acetate as crude compound as crude compound (10 g). The crude compound was taken to the next step without further purification. LC-MS (M−H)+=206.2. 1H NMR (400 MHz, CDCl3) δ ppm 7.44 (2H, m), 7.11 (2H, m), 4.69 (1H, s), 4.27-4.22 (2H, q, J=7.2 Hz). 1.26 (3H, m) to come to room temperature Reaction The heating path was removed immediately once the reaction the reaction mixture was cooled under ice/acetone to come to room temperature stirred for 1 h The reaction mass was cooled to 0° C. quenched with aqueous saturated ammonium chloride extracted with ethyl acetate (50 mL×3) The combined organic layer was washed with water (50 mL), brine solution (50 mL) dried over anhydrous Na2SO4 evaporated under reduced pressure
ソース ID: ord-144e952bb59147bdbf8832dad72fd5b1反応条件: temp:40.01; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: To a solution of sodium hydride (4.2 g, 177.7 mmol) in THF was added 4-fluoro phenyl acetonitrile (10 g, 74.0 mmol) at −10° C. The reaction mixture was stirred for 15 min at the same temperature. Diethyl carbonate (10.5 g, 88.0 mmol) was added to the reaction mixture and the reaction mixture was allowed to come to room temperature and heated to 40° C. (Caution: Reaction will start suddenly and exothermic). The heating path was removed immediately once the reaction was started and the reaction mixture was cooled under ice/acetone. The solution was allowed to come to room temperature and stirred for 1 h. The reaction mass was cooled to 0° C. and quenched with aqueous saturated ammonium chloride and extracted with ethyl acetate (50 mL×3). The combined organic layer was washed with water (50 mL), brine solution (50 mL), dried over anhydrous Na2SO4 and evaporated under reduced pressure to give ethyl 2-cyano-2-(4-fluorophenyl)acetate as crude compound as crude compound (10 g). The crude compound was taken to the next step without further purification. LC-MS (M−H)+=206.2. 1H NMR (400 MHz, CDCl3) δ ppm 7.44 (2H, m), 7.11 (2H, m), 4.69 (1H, s), 4.27-4.22 (2H, q, J=7.2 Hz). 1.26 (3H, m) to come to room temperature Reaction The heating path was removed immediately once the reaction the reaction mixture was cooled under ice/acetone to come to room temperature stirred for 1 h The reaction mass was cooled to 0° C. quenched with aqueous saturated ammonium chloride extracted with ethyl acetate (50 mL×3) The combined organic layer was washed with water (50 mL), brine solution (50 mL) dried over anhydrous Na2SO4 evaporated under reduced pressure
ソース ID: ord-144e952bb59147bdbf8832dad72fd5b1反応条件: temp:40.01; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: To a solution of sodium hydride (4.2 g, 177.7 mmol) in THF was added 4-fluoro phenyl acetonitrile (10 g, 74.0 mmol) at −10° C. The reaction mixture was stirred for 15 min at the same temperature. Diethyl carbonate (10.5 g, 88.0 mmol) was added to the reaction mixture and the reaction mixture was allowed to come to room temperature and heated to 40° C. (Caution: Reaction will start suddenly and exothermic). The heating path was removed immediately once the reaction was started and the reaction mixture was cooled under ice/acetone. The solution was allowed to come to room temperature and stirred for 1 h. The reaction mass was cooled to 0° C. and quenched with aqueous saturated ammonium chloride and extracted with ethyl acetate (50 mL×3). The combined organic layer was washed with water (50 mL), brine solution (50 mL), dried over anhydrous Na2SO4 and evaporated under reduced pressure to give ethyl 2-cyano-2-(4-fluorophenyl)acetate as crude compound as crude compound (10 g). The crude compound was taken to the next step without further purification. LC-MS (M−H)+=206.2. 1H NMR (400 MHz, CDCl3) δ ppm 7.44 (2H, m), 7.11 (2H, m), 4.69 (1H, s), 4.27-4.22 (2H, q, J=7.2 Hz). 1.26 (3H, m) to come to room temperature Reaction The heating path was removed immediately once the reaction the reaction mixture was cooled under ice/acetone to come to room temperature stirred for 1 h The reaction mass was cooled to 0° C. quenched with aqueous saturated ammonium chloride extracted with ethyl acetate (50 mL×3) The combined organic layer was washed with water (50 mL), brine solution (50 mL) dried over anhydrous Na2SO4 evaporated under reduced pressure
ソース ID: ord-144e952bb59147bdbf8832dad72fd5b1反応条件: temp:40.01; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: To a solution of sodium hydride (4.2 g, 177.7 mmol) in THF was added 4-fluoro phenyl acetonitrile (10 g, 74.0 mmol) at −10° C. The reaction mixture was stirred for 15 min at the same temperature. Diethyl carbonate (10.5 g, 88.0 mmol) was added to the reaction mixture and the reaction mixture was allowed to come to room temperature and heated to 40° C. (Caution: Reaction will start suddenly and exothermic). The heating path was removed immediately once the reaction was started and the reaction mixture was cooled under ice/acetone. The solution was allowed to come to room temperature and stirred for 1 h. The reaction mass was cooled to 0° C. and quenched with aqueous saturated ammonium chloride and extracted with ethyl acetate (50 mL×3). The combined organic layer was washed with water (50 mL), brine solution (50 mL), dried over anhydrous Na2SO4 and evaporated under reduced pressure to give ethyl 2-cyano-2-(4-fluorophenyl)acetate as crude compound as crude compound (10 g). The crude compound was taken to the next step without further purification. LC-MS (M−H)+=206.2. 1H NMR (400 MHz, CDCl3) δ ppm 7.44 (2H, m), 7.11 (2H, m), 4.69 (1H, s), 4.27-4.22 (2H, q, J=7.2 Hz). 1.26 (3H, m) to come to room temperature Reaction The heating path was removed immediately once the reaction the reaction mixture was cooled under ice/acetone to come to room temperature stirred for 1 h The reaction mass was cooled to 0° C. quenched with aqueous saturated ammonium chloride extracted with ethyl acetate (50 mL×3) The combined organic layer was washed with water (50 mL), brine solution (50 mL) dried over anhydrous Na2SO4 evaporated under reduced pressure
ソース ID: ord-8f338a221f1248a991c4751c2b2ce670反応条件: temp:40.01; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: To a solution of sodium hydride (4.2 g, 177.7 mmol) in THF was added 4-fluoro phenyl acetonitrile (10 g, 74.0 mmol) at −10° C. The reaction mixture was stirred for 15 min at the same temperature. Diethyl carbonate (10.5 g, 88.0 mmol) was added to the reaction mixture and the reaction mixture was allowed to come to room temperature and heated to 40° C. (Caution: Reaction will start suddenly and exothermic). The heating path was removed immediately once the reaction was started and the reaction mixture was cooled under ice/acetone. The solution was allowed to come to room temperature and stirred for 1 h. The reaction mass was cooled to 0° C. and quenched with aqueous saturated ammonium chloride and extracted with ethyl acetate (50 mL×3). The combined organic layer was washed with water (50 mL), brine solution (50 mL), dried over anhydrous Na2SO4 and evaporated under reduced pressure to give ethyl 2-cyano-2-(4-fluorophenyl)acetate as crude compound as crude compound (10 g). The crude compound was taken to the next step without further purification. LC-MS (M−H)+=206.2. 1H NMR (400 MHz, CDCl3) δ ppm 7.44 (2H, m), 7.11 (2H, m), 4.69 (1H, s), 4.27-4.22 (2H, q, J=7.2 Hz). 1.26 (3H, m) to come to room temperature Reaction The heating path was removed immediately once the reaction the reaction mixture was cooled under ice/acetone to come to room temperature stirred for 1 h The reaction mass was cooled to 0° C. quenched with aqueous saturated ammonium chloride extracted with ethyl acetate (50 mL×3) The combined organic layer was washed with water (50 mL), brine solution (50 mL) dried over anhydrous Na2SO4 evaporated under reduced pressure
ソース ID: ord-b25ffc7a8e78498ca5328c9259d3718b反応条件: temp:40.01; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: To a solution of sodium hydride (4.2 g, 177.7 mmol) in THF was added 4-fluoro phenyl acetonitrile (10 g, 74.0 mmol) at −10° C. The reaction mixture was stirred for 15 min at the same temperature. Diethyl carbonate (10.5 g, 88.0 mmol) was added to the reaction mixture and the reaction mixture was allowed to come to room temperature and heated to 40° C. (Caution: Reaction will start suddenly and exothermic). The heating path was removed immediately once the reaction was started and the reaction mixture was cooled under ice/acetone. The solution was allowed to come to room temperature and stirred for 1 h. The reaction mass was cooled to 0° C. and quenched with aqueous saturated ammonium chloride and extracted with ethyl acetate (50 mL×3). The combined organic layer was washed with water (50 mL), brine solution (50 mL), dried over anhydrous Na2SO4 and evaporated under reduced pressure to give ethyl 2-cyano-2-(4-fluorophenyl)acetate as crude compound as crude compound (10 g). The crude compound was taken to the next step without further purification. LC-MS (M−H)+=206.2. 1H NMR (400 MHz, CDCl3) δ ppm 7.44 (2H, m), 7.11 (2H, m), 4.69 (1H, s), 4.27-4.22 (2H, q, J=7.2 Hz). 1.26 (3H, m) to come to room temperature Reaction The heating path was removed immediately once the reaction the reaction mixture was cooled under ice/acetone to come to room temperature stirred for 1 h The reaction mass was cooled to 0° C. quenched with aqueous saturated ammonium chloride extracted with ethyl acetate (50 mL×3) The combined organic layer was washed with water (50 mL), brine solution (50 mL) dried over anhydrous Na2SO4 evaporated under reduced pressure
ソース ID: ord-c0e76f7eb4994f97b9d407a438d3b6baPubChem References
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