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CS-W001157 4
Total: USD 88.00

6-Nitroisobenzofuran-1(3H)-one

  • CAS No. 610-93-5

  • Cat. No. CS-W017285
  • Purity≥98%
  • MDL No.MFCD00033529

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

6-Nitroisobenzofuran-1(3H)-one|CS-W017285

Structure of 610-93-5

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General Information

  • CAS No. 610-93-5
  • Cat. No. CS-W017285
  • Purity ≥98%
  • MDL No. MFCD00033529
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₅NO₄
  • Molecular Weight 179.13
  • Synonym(s) 6-Nitrophthalide
  • SMILES O=C1OCC2=C1C=C([N+]([O-])=O)C=C2

Description

6-Nitroisobenzofuran-1(3H)-one features a fused bicyclic core with a strategically positioned nitro group, enhancing electron deficiency for use in nucleophilic substitution and cycloaddition reactions. This bench-stable heterocycle integrates readily into complex molecular architectures under standard conditions.

Application

6-Nitroisobenzofuran-1(3H)-one serves as a versatile heterocyclic building block for medicinal chemistry and materials science. Its fused bicyclic structure combines a nitro group with a lactone moiety, enabling selective transformations in cross-coupling and nucleophilic substitution reactions. The compound exhibits bench stability and facilitates efficient functionalization under mild conditions, making it suitable for constructing complex molecular architectures in API development and advanced synthesis workflows.

Synthesis

  • Route1

    References

    • Journal fuer Praktische Chemie/Chemiker-Zeitung, , vol. 335, # 1 p. 17 - 22
  • Route2

    References

    • Chemical and Pharmaceutical Bulletin, , vol. 33, # 7 p. 2809 - 2820
  • Route3

    References

    • European Journal of Medicinal Chemistry, , vol. 22, p. 229 - 238

Safety Information

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GHS Pictogram : N/A
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UN#: N/A
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Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

Quality Control

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Computational Chemistry Data

  • TPSA   69.44
  • LogP   1.2652
  • H_Acceptors   4
  • H_Donors   0
  • Rotatable_Bonds   1

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