ChemicalBook--->CAS DataBase List--->947533-51-9

947533-51-9

947533-51-9 Structure

947533-51-9 Structure
IdentificationBack Directory
[Name]

5-Trifluoromethyl-pyridine-3-boronic acid
[CAS]

947533-51-9
[Synonyms]

3-Borono-5-(trifluoromethyl)pyridine
5-TrifluoroMethyl-3-pyridineboric acid
3-trifluoromethyl-5-pyridyl boronic acid
5-TRIFLUOROMETHYL-PYRIDINE-3-BORONIC ACI
5-Trifluoromethyl-pyridine-3-boronic acid
[5-(Trifluoromethyl)-3-pyridyl]boronic acid
[5-(trifluoromethyl)-3-pyridinyl]boronic acid
(5-Trifluoromethylpyridin-3-yl)boronic acid, 95%
BP 33117 5-TRIFLUOROMETHYL-PYRIDINE-3-BORONIC ACID
Boronic acid, B-[5-(trifluoromethyl)-3-pyridinyl]-
[Molecular Formula]

C6H5BF3NO2
[MDL Number]

MFCD09952041
[MOL File]

947533-51-9.mol
[Molecular Weight]

190.92
Chemical PropertiesBack Directory
[Melting point ]

300.8 °C (decomp)
[Boiling point ]

299.9±50.0 °C(Predicted)
[density ]

1.44±0.1 g/cm3(Predicted)
[storage temp. ]

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

Crystalline Powder
[pka]

5.90±0.10(Predicted)
[color ]

White to yellow
[InChI]

InChI=1S/C6H5BF3NO2/c8-6(9,10)4-1-5(7(12)13)3-11-2-4/h1-3,12-13H
[InChIKey]

SFBQNNGMEKUJAN-UHFFFAOYSA-N
[SMILES]

B(C1=CC(C(F)(F)F)=CN=C1)(O)O
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P271-P280
[HS Code ]

29333999
Spectrum DetailBack Directory
[Spectrum Detail]

5-Trifluoromethyl-pyridine-3-boronic acid(947533-51-9)1HNMR
5-Trifluoromethyl-pyridine-3-boronic acid(947533-51-9)1HNMR
Hazard InformationBack Directory
[Synthesis]

Triisopropyl borate

5419-55-6

3-Bromo-5-(trifluoromethyl)pyridine

436799-33-6

5-Trifluoromethyl-pyridine-3-boronic acid

947533-51-9

Under nitrogen protection, 3-bromo-5-(trifluoromethyl)pyridine (2.5 g, 11.06 mmol) and triisopropyl borate (3.06 mL, 13.27 mmol) were dissolved in anhydrous tetrahydrofuran (20 mL) and cooled to -78 °C. A hexane solution of n-butyllithium (2.5 M, 4.9 mL, 12.17 mmol) was slowly added dropwise, keeping the reaction mixture stirred at -78 °C for 3 hours. Subsequently, the reaction mixture was slowly warmed to -10 °C. The reaction was quenched by addition of water (20 mL) and the tetrahydrofuran was removed by distillation under reduced pressure. The remaining aqueous phase was diluted with water (40 mL) and washed with ether (2 x 40 mL). The aqueous phase was adjusted to pH 5 with acetic acid and the resulting suspension was extracted with ethyl acetate (80 mL). The organic phase was separated, dried with anhydrous magnesium sulfate, filtered and concentrated under reduced pressure to give 3-(trifluoromethyl)pyridine-5-boronic acid as a brown solid (2.022 g, 96% yield). HPLC/MS analysis: retention time 1.47 min, mass-to-charge ratio 192.1 (M+H+).

[References]

[1] Patent: US2014/135320, 2014, A1. Location in patent: Paragraph 0224; 0225
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