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CS-W001157 4
Total: USD 88.00

3-Phenylisobenzofuran-1(3H)-one

  • CAS No. 5398-11-8

  • Cat. No. CS-0199156
  • Purity≥98%
  • MDL No.None

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

3-Phenylisobenzofuran-1(3H)-one|CS-0199156

Structure of 5398-11-8

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General Information

  • CAS No. 5398-11-8
  • Cat. No. CS-0199156
  • Purity ≥98%
  • MDL No. None
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₄H₁₀O₂
  • Molecular Weight 210.23
  • Synonym(s) 3-Phenylphthalide
  • SMILES O=C1OC(C2=CC=CC=C2)C3=C1C=CC=C3

Description

3-Phenylisobenzofuran-1(3H)-one features a rigid, fused heterocyclic core with a phenyl substituent that enhances π-stacking potential. This electron-deficient scaffold integrates readily into synthetic routes targeting bioactive molecules and functional materials. The ketone functionality offers direct handle for derivatization under standard conditions.

Application

3-Phenylisobenzofuran-1(3H)-one serves as a stable, bench-ready heterocyclic building block for the synthesis of biologically relevant scaffolds. Its fused tricyclic structure exhibits robust functional group tolerance and participates reliably in palladium-catalyzed cross-coupling reactions. The molecule facilitates efficient access to complex aromatic systems common in medicinal chemistry and materials science, with straightforward purification and high crystallinity enhancing its utility in iterative synthesis.

Synthesis

  • Route1
    • null|null
      100-52-7
    • In-stock
      2-Bromobenzoic acid|CS-W018527
      88-65-3
    • ~86%
    • In-stock
      3-Phenylisobenzofuran-1(3H)-one|CS-0199156
      5398-11-8

    References

    • BANYU PHARMACEUTICAL CO., LTD. Patent: EP1510510 A1, 2005 ; Location in patent: Page/Page column 17 ;
  • Route2

    References

    • Lv, Guanglei; Huang, Genping; Zhang, Guangyou; Pan, Changduo; Chen, Fan; Cheng, Jiang Tetrahedron, 2011 , vol. 67, # 26 p. 4879 - 4886
  • Route3
    • Isopropyl 2-bromobenzoate|CS-0365345
      59247-52-8
    • null|null
      100-52-7
    • ~79%
    • In-stock
      3-Phenylisobenzofuran-1(3H)-one|CS-0199156
      5398-11-8

    References

    • Krasovskiy, Arkady; Knochel, Paul Angewandte Chemie - International Edition, 2004 , vol. 43, # 25 p. 3333 - 3336

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H317-H319
Precautionary Statements : P261-P264-P272-P280-P302+P352-P362+P364-P501

Quality Control

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Computational Chemistry Data

  • TPSA   26.3
  • LogP   2.9464
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   1

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