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CS-W001157 4
Total: USD 88.00

3-Oxo-3-(4-(trifluoromethyl)phenyl)propanenitrile

  • CAS No. 71682-94-5

  • Cat. No. CS-0311621
  • Purity≥98%
  • MDL No.MFCD02260793

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

3-Oxo-3-(4-(trifluoromethyl)phenyl)propanenitrile|CS-0311621

Structure of 71682-94-5

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General Information

  • CAS No. 71682-94-5
  • Cat. No. CS-0311621
  • Purity ≥98%
  • MDL No. MFCD02260793
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₆F₃NO
  • Molecular Weight 213.16
  • Synonym(s) beta-Oxo-4-(trifluoromethyl)benzenepropanenitrile
  • SMILES N#CCC(C1=CC=C(C(F)(F)F)C=C1)=O

Synthesis

  • Route1

    References

    • SMITHKLINE BEECHAM CORPORATION Patent: WO2004/785 A2, 2003 ; Location in patent: Page 25 ; WO 2004/000785 A2
  • Route2
    • In-stock
      Methyl 4-(trifluoromethyl)benzoate|CS-W015431
      2967-66-0
    • null|null
      75-05-8
    • ~78%
    • In-stock
      3-Oxo-3-(4-(trifluoromethyl)phenyl)propanenitrile|CS-0311621
      71682-94-5

    References

    • Barhdadi, Rachid; Gal, Jacques; Heintz, Monique; Troupel, Michel Journal of the Chemical Society, Chemical Communications, 1992 , # 1 p. 50 - 51
  • Route3
    • 3-Amino-3-(4-(trifluoromethyl)phenyl)acrylonitrile|CS-0359721
      71682-89-8
    • ~%
    • In-stock
      3-Oxo-3-(4-(trifluoromethyl)phenyl)propanenitrile|CS-0311621
      71682-94-5

    References

    • Journal of Medicinal Chemistry, , vol. 22, # 11 p. 1385 - 1389

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H315-H319-H335
Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   40.86
  • LogP   2.80178
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   2

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