Identification | Back Directory | [Name]
2-chloro-N-(2,2,2-trifluoroethyl)acetamide | [CAS]
170655-44-4 | [Synonyms]
2-chloro-N-(2,2,2-trifluoroethyl)acetamide 2-CgHLORO-N-(2,2,2-TRIFLUOROETHYL)ACETAMIDE AcetaMide, 2-chloro-N-(2,2,2-trifluoroethyl)- | [Molecular Formula]
C4H5ClF3NO | [MDL Number]
MFCD03984449 | [MOL File]
170655-44-4.mol | [Molecular Weight]
175.54 |
Chemical Properties | Back Directory | [Boiling point ]
218 ºC | [density ]
1.368 | [Fp ]
86 ºC | [storage temp. ]
under inert gas (nitrogen or Argon) at 2-8°C | [pka]
11.89±0.46(Predicted) | [Appearance]
White to off-white Solid | [InChI]
InChI=1S/C4H5ClF3NO/c5-1-3(10)9-2-4(6,7)8/h1-2H2,(H,9,10) | [InChIKey]
IRIXZMVHMMALGW-UHFFFAOYSA-N | [SMILES]
C(NCC(F)(F)F)(=O)CCl |
Hazard Information | Back Directory | [Synthesis]
GENERAL STEPS: 30.4 g (759.3 mmol) of sodium hydroxide and 50 mL of water were added to a 500 mL four-necked flask and stirred at room temperature until completely dissolved, then cooled to 5 °C. A solution was prepared by dissolving 50 g (370.4 mmol) of 2,2,2-trifluoroethylamine hydrochloride in 60 mL of water and added slowly and dropwise to the above sodium hydroxide solution at 5 °C. 85 mL of tert-butyl methyl ether was added and stirred continuously for 30 minutes. Subsequently, a solution of 43.9 g (388.9 mmol) of chloroacetyl chloride dissolved in 15 mL of tert-butyl methyl ether was added slowly dropwise while maintaining 5°C. The reaction mixture was heated to 10 °C and stirring was continued for 1 hour. After confirming complete consumption of 2,2,2-trifluoroethylamine by gas chromatography, the reaction mixture was warmed up to room temperature and partitioned. The aqueous layer was extracted with 100 mL of tert-butyl methyl ether, all organic layers were combined, and the solvent was concentrated by distillation under reduced pressure to give a tert-butyl methyl ether solution of 2-chloro-N-(2,2,2-trifluoroethyl)acetamide. The product was analyzed by high performance liquid chromatography with internal standard method to give 65 g of product in 100% yield and a solution concentration of 25.1% by weight. The solution was added dropwise to heptane to induce crystallization, and the melting point of the resulting 2-chloro-N-(2,2,2-trifluoroethyl)acetamide was 53.8 °C (as determined by DSC). | [References]
[1] Patent: JP5652628, 2015, B2. Location in patent: Paragraph 0057 [2] Inorganic Chemistry, 2018, vol. 57, # 17, p. 11252 - 11263 [3] Chemical Communications, 2016, vol. 52, # 96, p. 13885 - 13888 |
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Energy Chemical
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