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1206972-45-3

1206972-45-3 Structure

1206972-45-3 Structure
IdentificationBack Directory
[Name]

2-Chloro-5-(trifluoroMethoxy)pyridine
[CAS]

1206972-45-3
[Synonyms]

2-Chloro-5-(trifluoromethoxy)
2-Chloro-5-(trifluoroMethoxy)pyridine
Pyridine, 2-chloro-5-(trifluoromethoxy)-
2-Chloro-5-(trifluoromethoxy)pyridine 97%
[Molecular Formula]

C6H3ClF3NO
[MDL Number]

MFCD18257007
[MOL File]

1206972-45-3.mol
[Molecular Weight]

197.54
Chemical PropertiesBack Directory
[Boiling point ]

41-43 °C(Press: 15 Torr)
[density ]

1.463±0.06 g/cm3(Predicted)
[storage temp. ]

under inert gas (nitrogen or Argon) at 2-8°C
[form ]

liquid
[pka]

-3.55±0.10(Predicted)
[color ]

Colourless
[InChI]

InChI=1S/C6H3ClF3NO/c7-5-2-1-4(3-11-5)12-6(8,9)10/h1-3H
[InChIKey]

PONLSAHALFQCNY-UHFFFAOYSA-N
[SMILES]

C1(Cl)=NC=C(OC(F)(F)F)C=C1
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P271-P260-P280
[HS Code ]

2933399990
Spectrum DetailBack Directory
[Spectrum Detail]

2-Chloro-5-(trifluoroMethoxy)pyridine(1206972-45-3)1HNMR
Hazard InformationBack Directory
[Synthesis]

2-Chloro-5-trichloroMethoxy-pyridine

1221171-73-8

2-Chloro-5-(trifluoroMethoxy)pyridine

1206972-45-3

General procedure for the synthesis of 2-chloro-5-(trifluoromethoxy)pyridine (6) from 2-chloro-5-trichloromethoxypyridine (5,7.4 g, 30.0 mmol): 2-chloro-5-trichloromethoxypyridine (5) was added slowly and dropwise to a molten mixture of SbF3 (10.7 g, 60.0 mmol, 2.0 equiv) and SbCl5 (1.4 g, 0.6 mL, 4.6 mmol, 0.15 equiv) in a molten mixture. The reaction mixture was stirred at 120 °C to 150 °C for 3 h. The progress of the reaction was monitored by gas chromatography (GC) to confirm the complete conversion of the feedstock and the disappearance of the by-product OCF2Cl. Upon completion of the reaction, the mixture was cooled to 0 °C and dissolved in dichloromethane (100 mL). Subsequently, the reaction was quenched with saturated aqueous sodium bicarbonate solution (100 mL) and potassium fluoride solution (20%, 50 mL), and the aqueous layer was extracted with dichloromethane (2 x 50 mL). The organic layers were combined, dried with anhydrous sodium sulfate, and the solvent was removed by distillation under reduced pressure. The crude product was purified by vacuum distillation to give 2-chloro-5-(trifluoromethoxy)pyridine (6,3.6 g, 18.0 mmol, 60% yield) as a colorless oil. The boiling point of the product was 41-43 °C/20 mbar.1H NMR (CDCl3, 300 MHz): δ=8.35 (s,1H), 7.55 (d,J=8.7Hz,1H), 7.41 (d,J=8.7Hz,1H).13C NMR (CDCl3, 75 MHz): δ=149.3,142.7,140.1, 131.3,125.1,120.2 (q,J=259Hz).MS (EI): m/z=197[M+],162[M+-Cl].

[References]

[1] Patent: WO2010/40461, 2010, A1. Location in patent: Page/Page column 19-20
[2] European Journal of Organic Chemistry, 2010, # 31, p. 6043 - 6066
[3] Patent: US2015/307465, 2015, A1. Location in patent: Paragraph 0630
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