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3,4-Dihydroxy-5-nitrobenzaldehdye Entacapone Impurity

  • CAS No. 116313-85-0

  • Cat. No. CS-0229502
  • Purity≥98%
  • MDL No.MFCD00871897

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

3,4-Dihydroxy-5-nitrobenzaldehdye Entacapone Impurity|CS-0229502

Structure of 116313-85-0

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General Information

  • CAS No. 116313-85-0
  • Cat. No. CS-0229502
  • Purity ≥98%
  • MDL No. MFCD00871897
  • Storage 4°C, stored under nitrogen
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₅NO₅
  • Molecular Weight 183.12
  • Synonym(s) 3,4-Dihydroxy-5-nitrobenzaldehyde
  • SMILES OC1=C(O)C(=CC(C=O)=C1)[N+]([O-])=O

Synthesis

  • Route1

    References

    • Walz; Sundberg Journal of Organic Chemistry, 2000 , vol. 65, # 23 p. 8001 - 8010
  • Route2

    References

    • Orion-yhtyma Oy Patent: US4963590 A1, 1990 ; US 4963590 A
  • Route3
    • Vanillin, ≥97%|CS-1268660
      121-33-5
    • ~%
    • 3,4-Dihydroxy-5-nitrobenzaldehdye Entacapone Impurity|CS-0229502
      116313-85-0

    References

    • Chemische Berichte, , vol. 36, p. 2935

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-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   100.67
  • LogP   0.8185
  • H_Acceptors   5
  • H_Donors   2
  • Rotatable_Bonds   2

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