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3-Oxo-1,2-benziodoxole-1(3H)-carbonitrile

  • CAS No. 172876-96-9

  • Cat. No. CS-0041529
  • Molecule weight273.03
  • Purity≥95%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

3-Oxo-1,2-benziodoxole-1(3H)-carbonitrile|CS-0041529

Structure of 172876-96-9

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General Information

  • CAS No. 172876-96-9
  • Cat. No. CS-0041529
  • Purity ≥95%
  • MDL No. None
  • Storage 4°C, protect from light
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₄INO₂
  • Molecular Weight 273.03
  • Synonym(s) 1,2-Benziodoxole-1(3H)-carbonitrile, 3-oxo-
  • SMILES N#CI1OC(C2=CC=CC=C21)=O

Description

This bench-stable, electron-deficient benziodoxole derivative features a strategically positioned nitrile group that enhances reactivity in oxidative transformations. The 3-oxo functionality enables efficient coupling with nucleophiles, while the iodine(III) center facilitates selective C–H functionalization under mild conditions.

Application

3-Oxo-1,2-benziodoxole-1(3H)-carbonitrile serves as a stable, bench-accessible hypervalent iodine reagent enabling efficient C–H functionalization and oxidative transformations. Its nitrile and carbonyl groups provide orthogonal reactivity for downstream derivatization, while the iodonium core facilitates selective oxidation under mild conditions. Functions effectively in arylation, cyclization, and heterocycle synthesis with excellent functional group tolerance and straightforward purification.

Safety Information

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GHS Pictogram :
GHS No : GHS02,GHS06
Signal Word : Danger
UN#: 2926
Class : 4.1,6.1
Packing Group : Ⅲ
Hazard Statements : H228-H301+H311+H331-H315-H319
Precautionary Statements : P210-P240-P241-P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P361-P370+P378-P405-P501

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Computational Chemistry Data

  • TPSA   50.09
  • LogP   1.92908
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   0

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