No renderable structure data available
C1=CC(=CC=C1C(C(F)(F)F)OS(=O)(=O)C(F)(F)F)FChemical Intermediate
Structures, identifiers and computed properties have been matched to the database record by CAS.
| Intermediates | [2,2,2-trifluoro-1-(4-fluorophenyl)ethyl] trifluoromethanesulfonate |
|---|---|
| IUPAC Name | — |
| CAS Number | 848836-58-8 |
| Database ID | 57562097 |
| Molecular Formula | — |
| Molecular Weight | — |
Product Information
[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl] trifluoromethanesulfonate (CAS 848836-58-8) product identity, structure identifiers and related reaction data for chemical intermediate research and sourcing review.
Potential Applications
For professional research and industrial use only
Database ID 57562097
Safety Notice
For professional research and industrial use only. Review the supplier safety data sheet before handling.
Synthesis data
12 reactions · 12 references
Conditions: temp:0.00; pressure:0.00; stir:
Source ID: ord-00c618ffce264ee2a498bd65e0c01cf0Conditions: temp:0.00; pressure:0.00; stir:
Source ID: ord-13f49500317c46beb16edd1b3b4ad7a1Conditions: temp:0.00; pressure:0.00; stir:
Source ID: ord-43b3fb2cd2b449f48accfb7a59b4ac93Conditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: NaH (640 mg, 16 mmol, 60% in mineral oil) was washed twice with hexane (20 mL) and then suspended in dried diethyl ether (20 mL). A solution of 2,2,2-trifluoro-1-(4-fluorophenyl)ethanol (1.94 g, 10 mmol) in diethyl ether (10 mL) was added at 0° C. After stirring for 2 h at room temperature, a solution of trifluoromethanesulfonyl chloride (1.68 g, 10 mmol) in diethyl ether (10 mL) was added. After 2 h, the reaction mixture was quenched by adding a solution of NaHCO3 and the product was extracted with diethyl ether. The extracts were washed with brine and dried, and the solvent was removed to yield trifluoromethanesulfonic acid 2,2,2-trifluoro-1-(4-fluorophenyl)ethyl ester (3.3 g). After 2 h the reaction mixture was quenched by adding a solution of NaHCO3 the product was extracted with diethyl ether The extracts were washed with brine dried the solvent was removed
Source ID: ord-de98c776364344c2abb413ad5f1d573cConditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: NaH (640 mg, 16 mmol, 60% in mineral oil) was washed twice with hexane (20 mL) and then suspended in dried diethyl ether (20 mL). A solution of 2,2,2-trifluoro-1-(4-fluoro-phenyl)ethanol (1.94 g, 10 mmol) in diethyl ether (10 mL) was added at 0° C. After stirring for 2 h at room temperature, a solution of trifluoromethanesulfonyl chloride (1.68 g, 10 mmol) in diethyl ether (10 mL) was added. After 2 h, the reaction mixture was quenched by adding a solution of NaHCO3 and the product was extracted with diethyl ether. The extracts were washed with brine and dried, and the solvent was removed to yield trifluoromethanesulfonic acid 2,2,2-trifluoro-1-(4-fluorophenyl)ethyl ester (3.3 g). After 2 h the reaction mixture was quenched by adding a solution of NaHCO3 the product was extracted with diethyl ether The extracts were washed with brine dried the solvent was removed
Source ID: ord-cbb21a9372694dc4adaf7154bb5108d4Conditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: A dried 50 mL of flask was charged sodium hydride, 60% dispersion in mineral oil (624 mg, 15.6 mmol) under N2 and then washed with dried hexane (20 mL) twice. Dried ethyl ether (10 mL) was added and a solution of 2,2,2-trifluoro-1(RS)-(4-fluorophenyl)ethanol (90% ee) (2.5 g, 12.89 mmol) in ethyl ether (10 mL) was added at 0° C. After completion of addition, the reaction mixture was allowed to warm up to room temperature and stirred for 1 h. A solution of trifluoromethanesulfonyl chloride (3.28 g, 19.5 mmol) in ethyl ether (10 mL) was added at 0° C. After completion of addition, the reaction was allowed to warm up to room temperature and stirred for 1 h. The solvent was removed under rot-vap and diluted with hexane (150 mL) and washed with a saturated NaHCO3 n and brine. After drying with MgSO4, the organic solvent was removed to give trifluor-methanesulfonic acid 2,2,2-trifluoro-1(RS)-(4-fluorophenyl)ethyl ester (3.15 g) (90% ee) as a colorless oil which was used in the next step without further purification. washed with dried hexane (20 mL) twice Dried ethyl ether (10 mL) was added After completion of addition After completion of addition to warm up to room temperature stirred for 1 h The solvent was removed under rot-vap diluted with hexane (150 mL) washed with a saturated NaHCO3 n and brine After drying with MgSO4 the organic solvent was removed
Source ID: ord-8f39b88f41da4254a6a7667099ca1295Conditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: NaH (640 mg, 16 mmol, 60% in mineral oil) was washed twice with hexane (20 mL) and then suspended in dried diethyl ether (20 mL). A solution of 2,2,2-trifluoro-1-(4-fluoro-phenyl)ethanol (1.94 g, 10 mmol) in diethyl ether (10 mL) was added at 0° C. After stirring for 2 h at room temperature, a solution of trifluoromethanesulfonyl chloride (1.68 g, 10 mmol) in diethyl ether (10 mL) was added. After 2 h, the reaction mixture was quenched by adding a solution of NaHCO3 and the product was extracted with diethyl ether. The extracts were washed with brine and dried, and the solvent was removed to yield trifluoromethanesulfonic acid 2,2,2-trifluoro-1-(4-fluorophenyl)ethyl ester (3.3 g). After 2 h the reaction mixture was quenched by adding a solution of NaHCO3 the product was extracted with diethyl ether The extracts were washed with brine dried the solvent was removed
Source ID: ord-28c59b0678af4521a6e78ceace972cf5Conditions: temp:0.00; pressure:0.00; stir:
Source ID: ord-00c618ffce264ee2a498bd65e0c01cf0Conditions: temp:0.00; pressure:0.00; stir:
Source ID: ord-13f49500317c46beb16edd1b3b4ad7a1Conditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: A dried 50 mL of flask was charged sodium hydride, 60% dispersion in mineral oil (624 mg, 15.6 mmol) under N2 and then washed with dried hexane (20 mL) twice. Dried ethyl ether (10 mL) was added and a solution of 2,2,2-trifluoro-1(RS)-(4-fluorophenyl)ethanol (90% ee) (2.5 g, 12.89 mmol) in ethyl ether (10 mL) was added at 0° C. After completion of addition, the reaction mixture was allowed to warm up to room temperature and stirred for 1 h. A solution of trifluoromethanesulfonyl chloride (3.28 g, 19.5 mmol) in ethyl ether (10 mL) was added at 0° C. After completion of addition, the reaction was allowed to warm up to room temperature and stirred for 1 h. The solvent was removed under rot-vap and diluted with hexane (150 mL) and washed with a saturated NaHCO3 n and brine. After drying with MgSO4, the organic solvent was removed to give trifluor-methanesulfonic acid 2,2,2-trifluoro-1(RS)-(4-fluorophenyl)ethyl ester (3.15 g) (90% ee) as a colorless oil which was used in the next step without further purification. washed with dried hexane (20 mL) twice Dried ethyl ether (10 mL) was added After completion of addition After completion of addition to warm up to room temperature stirred for 1 h The solvent was removed under rot-vap diluted with hexane (150 mL) washed with a saturated NaHCO3 n and brine After drying with MgSO4 the organic solvent was removed
Source ID: ord-8f39b88f41da4254a6a7667099ca1295Conditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: NaH (640 mg, 16 mmol, 60% in mineral oil) was washed twice with hexane (20 mL) and then suspended in dried diethyl ether (20 mL). A solution of 2,2,2-trifluoro-1-(4-fluoro-phenyl)ethanol (1.94 g, 10 mmol) in diethyl ether (10 mL) was added at 0° C. After stirring for 2 h at room temperature, a solution of trifluoromethanesulfonyl chloride (1.68 g, 10 mmol) in diethyl ether (10 mL) was added. After 2 h, the reaction mixture was quenched by adding a solution of NaHCO3 and the product was extracted with diethyl ether. The extracts were washed with brine and dried, and the solvent was removed to yield trifluoromethanesulfonic acid 2,2,2-trifluoro-1-(4-fluorophenyl)ethyl ester (3.3 g). After 2 h the reaction mixture was quenched by adding a solution of NaHCO3 the product was extracted with diethyl ether The extracts were washed with brine dried the solvent was removed
Source ID: ord-28c59b0678af4521a6e78ceace972cf5Conditions: temp:0.00; pressure:0.00; stir:
Source ID: ord-43b3fb2cd2b449f48accfb7a59b4ac93PubChem References
These sources are listed in the compound's public database record.
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