IR 813 tosylate

Name: IR 813 tosylate
Brand: ChemScene
Availability: InStock
Rating: 5 (1 reviews)

CAS No. 134127-48-3
Cat. No. CS-0373806
Purity≥95%
MDL No.MFCD03093252

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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Structure of 134127-48-3

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General Information

CAS No. 134127-48-3
Cat. No. CS-0373806
Purity ≥95%
MDL No. MFCD03093252
Storage 4°C, sealed storage, away from moisture and light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₄₇H₄₇ClN₂O₃S
Molecular Weight 755.41
Synonym(s) None
SMILES C[N+]1=C(/C=C/C2=C(Cl)/C(CCC2)=C/C=C3N(C)C4=C(C5=CC=CC=C5C=C4)C/3(C)C)C(C)(C)C6=C1C=CC7=CC=CC=C67.O=S(C8=CC=C(C)C=C8)([O-])=O

Description

IR 813 (tosylate) delivers a highly stable, moisture-tolerant pyridinium salt engineered for efficient C–H functionalization. This bench-stable reagent features a tosylate counterion that enhances solubility in polar organic solvents, enabling smooth integration into catalytic cross-coupling workflows. The electron-deficient pyridinium core facilitates selective activation of unfunctionalized substrates under mild conditions.

Application

IR 813 (tosylate) serves as a stable, bench-ready electrophilic coupling partner in cross-coupling reactions, enabling efficient C–C bond formation under palladium-catalyzed conditions. Its tosylate group provides excellent functional group tolerance and compatibility with standard Suzuki-Miyaura and Negishi protocols, facilitating the construction of biaryl and heteroaryl scaffolds common in pharmaceutical intermediates. The compound’s crystalline nature supports straightforward purification and handling, making it well-suited for scalable synthesis workflows.

Synthesis

Route1
- 141914-99-0
- In-stock
  
  63857-00-1
- ~81%
- In-stock
  
  134127-48-3
References
- EASTMAN KODAK COMPANY; WIDZINSKI, Thomas, J.; PAWLIK, Thomas, D.; OLM, Myra, Toffolon; BOSE, Judith, A. Patent: WO2013/55640 A2, 2013 ; Location in patent: Page/Page column 25 ;

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07,GHS08
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H317-H373-H413
Precautionary Statements : P260-P261-P264-P270-P272-P280-P301+P310-P302+P352-P314-P330-P333+P313-P363-P501-P273

Quality Control

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Computational Chemistry Data

TPSA 63.45
LogP 11.369
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 4

Other Classifications

Material Science Photonics/Optical Materials NIR

Material Science Photonic Materials, Optical Materials Near-Infrared (NIR) Dyes

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IR 813 tosylate

CAS No. 134127-48-3

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