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170655-44-4

170655-44-4 Structure

170655-44-4 Structure
IdentificationBack 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 PropertiesBack 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
Safety DataBack Directory
[Symbol(GHS) ]


GHS05
[Signal word ]

Danger
[Hazard statements ]

H314
[Precautionary statements ]

P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
[HS Code ]

2924297099
Spectrum DetailBack Directory
[Spectrum Detail]

2-chloro-N-(2,2,2-trifluoroethyl)acetamide(170655-44-4)1HNMR
2-chloro-N-(2,2,2-trifluoroethyl)acetamide(170655-44-4)19FNMR
Hazard InformationBack Directory
[Synthesis]

2,2,2-Trifluoroethylamine hydrochloride

373-88-6

Chloroacetyl chloride

79-04-9

2-chloro-N-(2,2,2-trifluoroethyl)acetamide

170655-44-4

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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