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3-Nitrothiophene-2-carbonitrile

  • CAS No. 85598-51-2

  • Cat. No. CS-0574203
  • Molecule weight154.15
  • Purity≥98%
  • MDL No.None

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

3-Nitrothiophene-2-carbonitrile|CS-0574203

Structure of 85598-51-2

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General Information

  • CAS No. 85598-51-2
  • Cat. No. CS-0574203
  • Purity ≥98%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₅H₂N₂O₂S
  • Molecular Weight 154.15
  • Synonym(s) 3-nitro-thiophene-2-carbonitrile
  • SMILES C1=CSC(=C1[N+](=O)[O-])C#N

Synthesis

  • Route1
    • 3-Nitrothiophene-2-carboxamide|CS-0664425
      391680-93-6
    • ~99%
    • 3-Nitrothiophene-2-carbonitrile|CS-0574203
      85598-51-2

    References

    • Koch, Uwe; Attenni, Barbara; Malancona, Savina; Colarusso, Stefania; Conte, Immacolata; Di Filippo, Marcello; Harper, Steven; Pacini, Barbara; Giomini, Claudia; Thomas, Steven; Incitti, Ilario; Tomei, Licia; De Francesco, Raffaele; Altamura, Sergio; Matassa, Victor G.; Narjes, Frank Journal of Medicinal Chemistry, 2006 , vol. 49, # 5 p. 1693 - 1705
  • Route2

    References

    • Erker, Thomas; Nemec, Stephanie Synthesis, 2004 , # 1 p. 23 - 25
  • Route3

    References

    • Koch, Uwe; Attenni, Barbara; Malancona, Savina; Colarusso, Stefania; Conte, Immacolata; Di Filippo, Marcello; Harper, Steven; Pacini, Barbara; Giomini, Claudia; Thomas, Steven; Incitti, Ilario; Tomei, Licia; De Francesco, Raffaele; Altamura, Sergio; Matassa, Victor G.; Narjes, Frank Journal of Medicinal Chemistry, 2006 , vol. 49, # 5 p. 1693 - 1705

Safety Information

Download SDS
GHS Pictogram : N/A
GHS No : N/A
Signal Word : N/A
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

Quality Control

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Computational Chemistry Data

  • TPSA   66.93
  • LogP   1.52798
  • H_Acceptors   4
  • H_Donors   0
  • Rotatable_Bonds   1

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