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3-Bromo-5-(trifluoromethyl)benzonitrile

  • CAS No. 691877-03-9

  • Cat. No. CS-0041447
  • Purity≥95%
  • MDL No.MFCD09800708

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

3-Bromo-5-(trifluoromethyl)benzonitrile|CS-0041447

Structure of 691877-03-9

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General Information

  • CAS No. 691877-03-9
  • Cat. No. CS-0041447
  • Purity ≥95%
  • MDL No. MFCD09800708
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₃BrF₃N
  • Molecular Weight 250.02
  • Synonym(s) 3-Bromo-5-cyanobenzotrifluoride
  • SMILES FC(F)(F)C1=CC(=CC(Br)=C1)C#N

Description

3-Bromo-5-(trifluoromethyl)benzonitrile features a trifluoromethyl group flanked by bromine and nitrile substituents on a benzene ring, delivering enhanced electron-withdrawing character. This combination enables efficient coupling in cross-coupling reactions, particularly in the synthesis of functionalized biaryls and heterocycles. The molecule exhibits robust stability under standard conditions and integrates readily into complex molecular architectures.

Synthesis

  • Route1

    References

    • MERCK and CO., INC. Patent: WO2004/41279 A1, 2004 ; Location in patent: Page/Page column 174 ; WO 2004/041279 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

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Computational Chemistry Data

  • TPSA   23.79
  • LogP   3.33958
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   0

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