(5aS,10bR)-5a,10b-Dihydro-2-(2,3,4,5,6-pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate

Name: (5aS,10bR)-5a,10b-Dihydro-2-(2,3,4,5,6-pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate
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CAS No. 740816-14-2
Cat. No. CS-0086353
Purity≥97%
MDL No.MFCD08459334

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(5aS,10bR)-5a,10b-Dihydro-2-(2,3,4,5,6-pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate|CS-0086353

Structure of 740816-14-2

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General Information

CAS No. 740816-14-2
Cat. No. CS-0086353
Purity ≥97%
MDL No. MFCD08459334
Storage 4°C, protect from light, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₈H₁₁BF₉N₃O
Molecular Weight 467.10
Synonym(s) 2-Pentafluorophenyl-6.10b-dihydro-4H,5aH-5-oxo-3,10c-diaza-2-azoniacyclopenta[c]fluorene tetrafluoroborate
SMILES FB(F)F.FC1=C(C(F)=C(C(F)=C1[N+]2=CN3[C@]4([H])C5=CC=CC=C5C[C@]4([H])OCC3=N2)F)F.[F-]

Description

This fluorinated triazolo-oxazinium salt features a rigid, electron-deficient core that enhances stability and reactivity in C–H functionalization. The pentafluorophenyl group improves solubility in polar solvents and facilitates participation in transition-metal-catalyzed transformations. Designed for use in synthetic methodology development, it enables efficient access to complex heterocyclic architectures under mild conditions.

Application

(5aS,10bR)-5a,10b-Dihydro-2-(2,3,4,5,6-pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate serves as a stable, bench-ready building block for the synthesis of fluorinated heterocyclic scaffolds. Its pentafluorophenyl group enhances metabolic stability and lipophilicity, while the fused triazolooxazine core enables straightforward functionalization via nucleophilic substitution or transition-metal-catalyzed coupling. The tetrafluoroborate counterion ensures high solubility and ease of purification, making it suitable for iterative synthesis in medicinal chemistry and materials science applications.

Synthesis

Route1
- In-stock
  
  4441-15-0
- 122-51-0
- 108-90-7
- In-stock
  
  828-73-9
- ~69%
- In-stock
  
  740816-14-2
References
- COLORADO STATE UNIVERSITY RESEARCH FOUNDATION Patent: US2011/224431 A1, 2011 ; Location in patent: Page/Page column 7 ;
Route2
- In-stock
  
  862095-79-2
- 420-37-1
- 122-51-0
- In-stock
  
  828-73-9
- ~%
- In-stock
  
  740816-14-2
References
- Vora, Harit U.; Lathrop, Stephen P.; Reynolds, Nathan T.; Kerr, Mark S.; De Alaniz, Javier Read; Rovis, Tomislav; Chennamadhavuni, Spandan; Davies, Huw M. L. Organic Syntheses, 2010 , vol. 87, p. 350 - 361

Safety Information

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GHS Pictogram :	GHS No : GHS05,GHS09
Signal Word : Danger	UN#: 3077
Class : 9	Packing Group : Ⅲ
Hazard Statements : H314-H410
Precautionary Statements : P260-P264-P273-P280-P301+P330+P331-P304+P340-P363-P391-P405-P501

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Computational Chemistry Data

TPSA 30.93
LogP 0.7834
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 1

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(5aS,10bR)-5a,10b-Dihydro-2-(2,3,4,5,6-pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate

CAS No. 740816-14-2

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