2-Phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-ium chloride

Name: 2-Phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-ium chloride
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CAS No. 828914-68-7
Cat. No. CS-B0759
Purity≥97%
MDL No.MFCD08459336

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
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Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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2-Phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-ium chloride|CS-B0759

Structure of 828914-68-7

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General Information

CAS No. 828914-68-7
Cat. No. CS-B0759
Purity ≥97%
MDL No. MFCD08459336
Storage 4°C, protect from light, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₁H₁₂ClN₃
Molecular Weight 221.69
Synonym(s) 6,7-DIHYDRO-2-PHENYL-5H-PYRROLO[2,1-C]-1,2,4-TRIAZOLIUM CHLORIDE
SMILES [N+]1(C2=CC=CC=C2)=CN3C(CCC3)=N1.[Cl-]

Description

This pyrrolo[2,1-c][1,2,4]triazolium salt features a phenyl-substituted cation with inherent stability and enhanced solubility in polar media. The charged heterocyclic core enables efficient electrophilic reactivity in catalytic transformations, particularly in C–H functionalization and cross-coupling processes under mild conditions.

Application

2-Phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-ium chloride serves as a stable, bench-ready building block for the synthesis of bioactive heterocycles. Its cationic triazolium core enables facile functionalization and participates reliably in palladium-catalyzed cross-coupling reactions. The structure exhibits excellent solubility, thermal stability, and compatibility with diverse functional groups, facilitating efficient access to complex scaffolds in medicinal chemistry and catalytic applications.

Synthesis

Route1
- 862095-78-1
- 149-73-5
- ~%
- In-stock
  
  828914-68-7
References
- Ueng, Shau-Hua; Brahmi, Malika Makhlouf; Derat, Etienne; Fensterbank, Louis; Lacote, Emmanuel; Malacria, Max; Curran, Dennis P. Journal of the American Chemical Society, 2008 , vol. 130, # 31 p. 10082 - 10083
Route2
- 616-45-5
- 100-63-0
- 77-78-1
- 149-73-5
- ~72%
- In-stock
  
  828914-68-7
References
- Kena-diba, Anastasie; Noll, Claudia; Richter, Michael; Gieseler, Marc Timo; Kalesse, Markus Angewandte Chemie - International Edition, 2010 , vol. 49, # 45 p. 8367 - 8369

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H312-H332
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P363-P501

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Computational Chemistry Data

TPSA 21.7
LogP -1.89
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Key Words

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2-Phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-ium chloride

CAS No. 828914-68-7

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