Basic information
- CAS
131880-16-5- Standard SMILES
FC(F)(F)[s+]1c2ccccc2c2ccccc21.F[B-](F)(F)F- InChIKey
VTVISWLINKWMQZ-UHFFFAOYSA-N- Molecular formula
- C13H8BF7S
- Average molar mass
- 340.07 g/mol
- Monoisotopic mass
- 340.0327992
Names & identifiers
- Preferred name
- 5-(Trifluoromethyl)-5H-dibenzo[B,D]thiophen-5-ium tetrafluoroborate
- IUPAC
- 5-(trifluoromethyl)dibenzothiophen-5-ium tetrafluoroborate
- English name
- S-(Trifluoromethyl)dibenzothiophenium tetrafluoroborate
- Molecular formula
- C13H8BF7S
- Molecular weight
- 340.07
Names & synonyms
5-(Trifluoromethyl)-5H-dibenzo[b,d]thiophen-5-ium tetrafluoroborate5-(TRIFLUOROMETHYL)-5H-DIBENZO(B,D)THIOPHEN-5-IUM TETRAFLUOROBORATERefChem:531774806-503-9131880-16-55-(Trifluoromethyl)dibenzothiophenium tetrafluoroborateS-(Trifluoromethyl)dibenzothiophenium tetrafluoroborateMFCD010735455-(trifluoromethyl)dibenzothiophen-5-ium;tetrafluoroborateC13H8BF7SDibenzothiophenium, 5-(trifluoromethyl)-, tetrafluoroborate(1-) (1:1)SCHEMBL629520
Show more names
Umemoto's reagent5-(TRIFLUOROMETHYL)DIBENZOTHIOPHENIUM TES-(TrifluoroMethyl)dibenzothiopheniuM tetrafluorobS-(trifluoromethyl) dibenzothiophenol tetrafluoroborateS-(trifluoromethyl) dibenzothiophenohm tetrafluoroborateS-(TRIFLUOROMETHYL)-DIBENZOTHIOPHENIUM TETRAFLUOROBORATES-(Trifluoromethyl)dibenzothiopheniumtetrafluoroborate98%S-(Trifluoromethyl)dibenzothiophenium tetrafluoroborate 98%
GS-36545-(trifluoromethyl)-5H-dibenzo[b5-(Trifluoromethyl)dibenzothiopheniumtetrafluoroborateSCHEMBL30800272DTXSID50380541AKOS016004863SY029820F227741
Properties
Computed structural properties
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 286
Physicochemical properties
- Melting point
- 171 · 171-172°C
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- Appearance
- White to light yellow Solid
- InChI
- 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
- InChIKey
- VTVISWLINKWMQZ-UHFFFAOYSA-N
- SMILES
- [B+3]([F-])([F-])([F-])[F-].C([S+]1C2=CC=CC=C2C2C=CC=CC1=2)(F)(F)F
- CAS DataBase Reference
- 131880 · 131880-16-5(CAS DataBase Reference)
- UNSPSC Code
- 12352101 · 12352101
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29349990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses5-(Trifluoromethyl)dibenzothiophenium Tetrafluoroborate is used to synthesize ortho-trifluoromethylated and ortho-(fluoro)alkylated pyridine derivatives. It is used as a CF3 source under visible light irradiation for the photoredox-catalyzed trifluoromethylation of electron rich alkene resulting in 1,3-bis(trifluoromethyl)-1-propenyl skeleton.
Suppliers94 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海恩氟佳科技有限公司15800445152 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
广东元丰化学试剂有限公司
Related reactions
1 records
Compound notes
Loading…