1-(2-Phenylethynyl)-1,2-benziodoxol-3(1H)-one

Name: 1-(2-Phenylethynyl)-1,2-benziodoxol-3(1H)-one
Brand: ChemScene
Availability: InStock
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CAS No. 181934-31-6
Cat. No. CS-0041530
Purity≥98%
MDL No.None

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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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1-(2-Phenylethynyl)-1,2-benziodoxol-3(1H)-one|CS-0041530

Structure of 181934-31-6

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Description

1-(2-Phenylethynyl)-1,2-benziodoxol-3(1H)-one is a bench-stable hypervalent iodine reagent featuring a conjugated phenylethynyl group that enables efficient C–C bond formation. This aryl-substituted iodonium species facilitates transition-metal-free coupling reactions with nucleophiles, delivering arylated products under mild conditions. The extended π-conjugation enhances reactivity while maintaining handling stability.

Application

1-(2-Phenylethynyl)-1,2-benziodoxol-3(1H)-one serves as a versatile hypervalent iodine reagent enabling efficient C–C bond formation via transition-metal-free coupling reactions. Its phenylethynyl moiety provides a stable, bench-ready platform for aryne generation and subsequent cycloadditions or conjugate additions. The molecule exhibits excellent functional group tolerance and facilitates the construction of complex aromatic architectures with high regiocontrol, making it a valuable tool in synthetic organic chemistry workflows.

General Information

CAS No. 181934-31-6
Cat. No. CS-0041530
Purity ≥98%
MDL No. None
Storage 4°C, protect from light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₅H₉IO₂
Molecular Weight 348.14
Synonym(s) 1-(phenylethynyl)-1l3-benzo[d][1,2]iodaoxol-3(1H)-one
SMILES O=C1OI(C#CC2=CC=CC=C2)C3=CC=CC=C13

Computational Chemistry Data

TPSA 26.3
LogP 3.4572
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 0

Safety Information

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GHS Pictogram :	GHS No : GHS02,GHS07
Signal Word : Danger	UN#: 1325
Class : 4.1	Packing Group : Ⅲ
Hazard Statements : H228-H315-H319-H335
Precautionary Statements : P210-P240-P241-P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P370+P378-P405-P501

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Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Other aromatic heterocycles compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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1-(2-Phenylethynyl)-1,2-benziodoxol-3(1H)-one

CAS No. 181934-31-6

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