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CS-W001157 4
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6-Nitrobenzo[d]isoxazole-3-carboxylic acid

  • CAS No. 28691-50-1

  • Cat. No. CS-0103848
  • Purity≥97%
  • MDL No.MFCD20923247

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

6-Nitrobenzo[d]isoxazole-3-carboxylic acid|CS-0103848

Structure of 28691-50-1

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General Information

  • CAS No. 28691-50-1
  • Cat. No. CS-0103848
  • Purity ≥97%
  • MDL No. MFCD20923247
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₄N₂O₅
  • Molecular Weight 208.13
  • Synonym(s) 6-Nitro-1,2-benzoxazole-3-carboxylic acid
  • SMILES O=C(C1=NOC2=C1C=CC([N+]([O-])=O)=C2)O

Synthesis

  • Route1
    • Methyl 6-nitrobenzo[d]isoxazole-3-carboxylate|CS-0103847
      5453-86-1
    • ~64%
    • 6-Nitrobenzo[d]isoxazole-3-carboxylic acid|CS-0103848
      28691-50-1

    References

    • Walgers, Richard; Lee, Tony C.; Cammers-Goodwin, Arthur Journal of the American Chemical Society, 1998 , vol. 120, # 20 p. 5073 - 5079
  • Route2
    • null|null
      7664-93-9
    • Methyl 6-nitrobenzo[d]isoxazole-3-carboxylate|CS-0103847
      5453-86-1
    • ~%
    • 6-Nitrobenzo[d]isoxazole-3-carboxylic acid|CS-0103848
      28691-50-1

    References

    • Borsche Justus Liebigs Annalen der Chemie, 1912 , vol. 390, p. 23 Full Text Show Details Lindemann; Cissee Justus Liebigs Annalen der Chemie, 1929 , vol. 469, p. 55

Safety Information

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GHS Pictogram : N/A
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Hazard Statements : N/A
Precautionary Statements : N/A

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Computational Chemistry Data

  • TPSA   106.47
  • LogP   1.4342
  • H_Acceptors   5
  • H_Donors   1
  • Rotatable_Bonds   2

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