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1-(2,2,2-Trifluoroethyl)-1H-pyrazole-3-carboxylic acid

  • CAS No. 942853-22-7

  • Cat. No. CS-0155607
  • Purity≥97%
  • MDL No.MFCD08556202

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

1-(2,2,2-Trifluoroethyl)-1H-pyrazole-3-carboxylic acid|CS-0155607

Structure of 942853-22-7

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General Information

  • CAS No. 942853-22-7
  • Cat. No. CS-0155607
  • Purity ≥97%
  • MDL No. MFCD08556202
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₆H₅F₃N₂O₂
  • Molecular Weight 194.11
  • Synonym(s) STK292772
  • SMILES C1=CN(CC(F)(F)F)N=C1C(=O)O

Synthesis

  • Route1
    • Methyl 1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxylate|CS-0150740
      1245772-13-7
    • ~68%
    • 1-(2,2,2-Trifluoroethyl)-1H-pyrazole-3-carboxylic acid|CS-0155607
      942853-22-7

    References

    • NOVARTIS AG; BARKER, Oliver; BENTLEY, Jonathan; BOCK, Mark G.; CAIN, Thomas; CHOVATIA, Praful; DOD, Jennifer Ruth; EUSTACHE, Florence; GLEAVE, Laura; HARGRAVE, Jonathan; HEIFETZ, Alexander; LAW, Richard; RAOOF, Ali; WILLOWS, David Patent: WO2012/35023 A1, 2012 ; Location in patent: Page/Page column 91 ; WO 2012/035023 A1

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

Quality Control

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Computational Chemistry Data

  • TPSA   55.12
  • LogP   1.1436
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   2

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