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CS-W001157 4
Total: USD 88.00

3-Oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile

  • CAS No. 40018-10-8

  • Cat. No. CS-0236404
  • Molecule weight213.16
  • Purity≥97%
  • MDL No.None

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

3-Oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile|CS-0236404

Structure of 40018-10-8

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General Information

  • CAS No. 40018-10-8
  • Cat. No. CS-0236404
  • Purity ≥97%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₆F₃NO
  • Molecular Weight 213.16
  • Synonym(s) 2-Trifluoromethylbenzoylacetonitrile
  • SMILES C1=CC=C(C(=C1)C(=O)CC#N)C(F)(F)F

Synthesis

  • Route1
    • null|null
      75-05-8
    • null|null
      312-94-7
    • ~%
    • 3-Oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile|CS-0236404
      40018-10-8

    References

    • NOVARTIS AG Patent: WO2008/62026 A1, 2008 ; Location in patent: Page/Page column 31 ; WO 2008/062026 A1
  • Route2
    • null|null
      40018-09-5
    • ~90%
    • 3-Oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile|CS-0236404
      40018-10-8

    References

    • Binder; Hromatka; Noe; Hillebrand; Veit; Blum Archiv der Pharmazie, 1980 , vol. 313, # 7 p. 587 - 602
  • Route3

    References

    • Binder; Hromatka; Noe; Hillebrand; Veit; Blum Archiv der Pharmazie, 1980 , vol. 313, # 7 p. 587 - 602

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-P330-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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