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2-Iodo-5-(trifluoromethyl)benzonitrile

  • CAS No. 868166-20-5

  • Cat. No. CS-0006986
  • Purity≥98%
  • MDL No.MFCD18398159

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

2-Iodo-5-(trifluoromethyl)benzonitrile|CS-0006986

Structure of 868166-20-5

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General Information

  • CAS No. 868166-20-5
  • Cat. No. CS-0006986
  • Purity ≥98%
  • MDL No. MFCD18398159
  • Storage 4°C, protect from light
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₃F₃IN
  • Molecular Weight 297.02
  • Synonym(s) benzonitrile,2-iodo-5-(trifluoromethyl)
  • SMILES IC1=C(C#N)C=C(C(F)(F)F)C=C1

Synthesis

  • Route1

    References

    • Smith, Cameron J.; Ali, Amjad; Hammond, Milton L.; Li, Hong; Lu, Zhijian; Napolitano, Joann; Taylor, Gayle E.; Thompson, Christopher F.; Anderson, Matt S.; Chen, Ying; Eveland, Suzanne S.; Guo, Qiu; Hyland, Sheryl A.; Milot, Denise P.; Sparrow, Carl P.; Wright, Samuel D.; Cumiskey, Anne-Marie; Latham, Melanie; Peterson, Laurence B.; Rosa, Ray; Pivnichny, James V.; Tong, Xinchun; Xu, Suoyu S.; Sinclair, Peter J. Journal of Medicinal Chemistry, 2011 , vol. 54, # 13 p. 4880 - 4895
  • Route2

    References

    • Thompson, Christopher F.; Ali, Amjad; Quraishi, Nazia; Lu, Zhijian; Hammond, Milton L.; Sinclair, Peter J.; Anderson, Matt S.; Eveland, Suzanne S.; Guo, Qiu; Hyland, Sheryl A.; Milot, Denise P.; Sparrow, Carl P.; Wright, Samuel D. ACS Medicinal Chemistry Letters, 2011 , vol. 2, # 6 p. 424 - 427

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   23.79
  • LogP   3.18168
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   0

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