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CS-W001157 4
Total: USD 88.00

3-Oxo-1,3-dihydroisobenzofuran-1-carbonitrile

  • CAS No. 27613-27-0

  • Cat. No. CS-0498584
  • Purity≥95%
  • MDL No.MFCD15143655

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

3-Oxo-1,3-dihydroisobenzofuran-1-carbonitrile|CS-0498584

Structure of 27613-27-0

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General Information

  • CAS No. 27613-27-0
  • Cat. No. CS-0498584
  • Purity ≥95%
  • MDL No. MFCD15143655
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₅NO₂
  • Molecular Weight 159.14
  • Synonym(s) Cyanophthalide
  • SMILES N#CC1OC(C2=C1C=CC=C2)=O

Synthesis

  • Route1

    References

    • Bristol-Myers Squibb Company; CHOWDARI, Naidu S.; Gangwar, Sanjeev; Sufi, Bilal Patent: US2013/209494 A1, 2013 ; Location in patent: Page/Page column ;
  • Route2
    • In-stock
      3-Hydroxyisobenzofuran-1(3H)-one|CS-0143440
      16859-59-9
    • null|null
      151-50-8
    • ~86%
    • In-stock
      3-Oxo-1,3-dihydroisobenzofuran-1-carbonitrile|CS-0498584
      27613-27-0

    References

    • Li, Yi; Linden, Anthony; Hesse, Manfred Helvetica Chimica Acta, 2003 , vol. 86, # 3 p. 579 - 591
  • Route3
    • In-stock
      Methyl 2-formylbenzoate|CS-W004677
      4122-56-9
    • null|null
      75-86-5
    • ~54%
    • In-stock
      3-Oxo-1,3-dihydroisobenzofuran-1-carbonitrile|CS-0498584
      27613-27-0

    References

    • Sakulsombat, Morakot; Angelin, Marcus; Ramstroem, Olof Tetrahedron Letters, 2010 , vol. 51, # 1 p. 75 - 78

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H317
Precautionary Statements : P261-P264-P270-P272-P280-P302+P352-P330-P362+P364-P501

Quality Control

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Computational Chemistry Data

  • TPSA   50.09
  • LogP   1.42168
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   0

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