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483869 Sigma-Aldrich

5-(Trifluoromethyl)dibenzothiophenium tetrafluoroborate

97%

  • CAS Number 131880-16-5

  • Empirical Formula (Hill Notation) C13H8BF7S

  • Molecular Weight 340.07

  •  MDL number MFCD01073545

  •  PubChem Substance ID 24871922

  •  NACRES NA.22

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Properties

Related Categories Benzothiophenes, Building Blocks, Chemical Synthesis, Fluorination Reagents, Heterocyclic Building Blocks,
Quality Level   100
assay   97%
mp   162-164 °C (lit.)
SMILES string   F[B-](F)(F)F.FC(F)(F)[S+]1c2ccccc2-c3ccccc13
InChI   1S/C13H8F3S.BF4/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17;2-1(3,4)5/h1-8H;/q+1;-1
InChI key   VTVISWLINKWMQZ-UHFFFAOYSA-N

Description

Application

• Pd(II)-catalyzed trifluoromethylation
• Copper-catalyzed trifluoromethylation of aryl boronic acids using a Collidine as a trifluoromethylating reagent
• Pd-catalyzed electrophilic ortho-trifluoromethylation of arenes

Used in the stereoselective preparation of
• Trifluoromethyl-substituted alkenes via copper-catalyzed trifluoromethylation of terminal alkenes
• Trifluoromethyl-bearing quaternary carbon centers by Pd-catalyzed intramolecular decarboxylative allylation of α-trifluoromethyl β-keto esters

Packaging

1 g in glass bottle

Safety & Documentation

Safety Information

Personal Protective Equipment 
RIDADR 
NONH for all modes of transport
WGK Germany 
WGK 3
Flash Point(F) 
Not applicable
Flash Point(C) 
Not applicable

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Protocols & Articles

Articles

Baran Reagents FAQs

What do the Baran reagents do? Allow the placement of alkyl groups onto molecules in drug discovery by replacing a C-H bond with the corresponding C-C bond (trifluoromethyl, difluoromethyl, isopropyl...
Keywords: Agrochemicals, Alkylations, Drug discovery, Fluorinations, Liquid chromatography mass spectrometry, Medicinal chemistry, Nuclear magnetic resonance spectroscopy, PAGE, Solvents

Peer-Reviewed Papers
15

References

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