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888327-36-4

888327-36-4 Structure

888327-36-4 Structure
IdentificationBack Directory
[Name]

2-Bromo-5-trifluoromethoxypyridine
[CAS]

888327-36-4
[Synonyms]

2-Bromo-5-(trifluoromethoxy)
2-Bromo-5-trifluoromethoxypyridine
Pyridine,2-bromo-5-(trifluoromethoxy)-
[Molecular Formula]

C6H3BrF3NO
[MDL Number]

MFCD10698596
[MOL File]

888327-36-4.mol
[Molecular Weight]

242
Chemical PropertiesBack Directory
[Boiling point ]

63-66 °C(Press: 11 Torr)
[density ]

1.737±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 ]

Clear, almost colourless
[InChI]

InChI=1S/C6H3BrF3NO/c7-5-2-1-4(3-11-5)12-6(8,9)10/h1-3H
[InChIKey]

RKXYQQVLVNEAFB-UHFFFAOYSA-N
[SMILES]

C1(Br)=NC=C(OC(F)(F)F)C=C1
Safety DataBack Directory
[Risk Statements ]

43
[Safety Statements ]

36/37
[RIDADR ]

2810
[HazardClass ]

6.1
[PackingGroup ]

[HS Code ]

2933399990
Spectrum DetailBack Directory
[Spectrum Detail]

2-Bromo-5-trifluoromethoxypyridine(888327-36-4)1HNMR
2-Bromo-5-trifluoromethoxypyridine(888327-36-4)FT-IR
Hazard InformationBack Directory
[Synthesis]

2-Chloro-5-(trifluoroMethoxy)pyridine

1206972-45-3

2-Bromo-5-trifluoromethoxypyridine

888327-36-4

General procedure for the synthesis of 2-bromo-5-trifluoromethoxypyridine: 2-chloro-5-(trifluoromethoxy)pyridine (6, 7.0 g, 35.4 mmol) and bromotrimethylsilane (10.8 g, 9.3 mL, 70.8 mmol, 2 eq.) were dissolved in propionitrile (35 mL) and heated to reflux for 24 hours. The reaction process was monitored by gas chromatography (GC) to confirm 100% conversion. Upon completion of the reaction, the mixture was vacuum distilled to afford pure 2-bromo-5-trifluoromethoxypyridine (31, 7.0 g, 28.7 mmol, 81% yield) as a colorless oil. Boiling point: 63-66°C (14 mbar). NMR data: 1H NMR (CDCl3, 300 MHz): δ= 8.34 (d, J = 2.8 Hz, 1H), 7.56 (d, J = 8.7 Hz, 1H), 7.45 (dd, J = 8.7, 2.8 Hz, 1H). 19F NMR (CDCl3, 282 MHz): δ= -58.8. 13C NMR (CDCl3, 75 MHz): δ= 145.6, 143.1, 139.2, 131.4, 129.0, 120.1 (q, J = 260 Hz). Elemental analysis: C6H3BrF3NO (molecular weight 241) Calculated value (%): C 29.78, H 1.25, N 5.79; measured value: C 29.96, H 1.41, N 5.64.

[References]

[1] Patent: WO2010/40461, 2010, A1. Location in patent: Page/Page column 38-39
[2] European Journal of Organic Chemistry, 2010, # 31, p. 6043 - 6066
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