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Merck
CN

483877

5-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulfonate

97%

Synonym(s):

S-(Trifluoromethyl)dibenzothiophenium triflate, S-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulfonate

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About This Item

Empirical Formula (Hill Notation):
C14H8F6O3S2
CAS Number:
129946-88-9
Molecular Weight:
402.33
NACRES:
NA.22
PubChem Substance ID:
24871923
UNSPSC Code:
12352101
MDL number:
MFCD00236132

Key Documents

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Product Name

5-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulfonate, 97%

InChI

1S/C13H8F3S.CHF3O3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1

SMILES string

[O-]S(=O)(=O)C(F)(F)F.FC(F)(F)[S+]1c2ccccc2-c3ccccc13

InChI key

QXXHXTRTGZBOGD-UHFFFAOYSA-M

assay

97%

mp

150 °C (lit.)

functional group

fluoro
triflate

Quality Level

100

Related Categories

Application

  • Pd(II)-catalyzed trifluoromethylation
  • Electrophilic trifluoromethylation in ionic liquids
  • Used in the stereoselective preparation of trifluoromethylalkynes by trifluoromethylation of terminal alkynes using Umemoto′s reagent and a copper catalyst

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
MKCS3622
MKCP5303
MKCM8589
MKCJ4424
MKCF9556

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Ionic liquids as new media for electrophilic trifluoromethylation reactions
Pegot, B.; et al.
Journal of Fluorine Chemistry, 134, 156-159 (2012)
Jun Xu et al.
Journal of the American Chemical Society, 133(39), 15300-15303 (2011-09-15)
An unprecedented type of reaction for Cu-catalyzed trifluoromethylation of terminal alkenes is reported. This reaction represents a rare instance of catalytic trifluoromethylation through C(sp(3))-H activation. It also provides a mechanistically unique example of Cu-catalyzed allylic C-H activation/functionalization. Both experimental and
Copper-catalyzed trifluoromethylation of terminal alkynes using Umemoto's reagent
Luo, D.-F.; et al.
Tetrahedron Letters, 53, 2769-2772 (2012)
Xing-Guo Zhang et al.
Journal of the American Chemical Society, 134(29), 11948-11951 (2012-07-12)
A Pd(II)-catalyzed trifluoromethylation of ortho C-H bonds with an array of N-arylbenzamides derived from benzoic acids is reported. N-Methylformamide has been identified as a crucial promoter of C-CF(3) bond formation from the Pd center. X-ray characterization of the C-H insertion

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