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CS-W001157 4
Total: USD 88.00

2-Chloro-6-fluorobenzonitrile

  • CAS No. 668-45-1

  • Cat. No. CS-W020582
  • Purity≥98%
  • MDL No.MFCD00001780

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

2-Chloro-6-fluorobenzonitrile|CS-W020582

Structure of 668-45-1

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General Information

  • CAS No. 668-45-1
  • Cat. No. CS-W020582
  • Purity ≥98%
  • MDL No. MFCD00001780
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₃ClFN
  • Molecular Weight 155.56
  • Synonym(s) LABOTEST-BB LT00159627
  • SMILES N#CC1=C(F)C=CC=C1Cl

Description

2-Chloro-6-fluorobenzonitrile features a dual halogen substitution pattern that enhances reactivity in cross-coupling processes. The electron-deficient aromatic ring pairs effectively with nucleophilic partners, while the nitrile group provides a versatile handle for downstream functionalization. This compound serves as a key intermediate in pharmaceutical and agrochemical synthesis.

Application

2-Chloro-6-fluorobenzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling direct functionalization at the ortho position relative to the nitrile group. Its dual halogen substituents facilitate palladium-catalyzed cross-coupling reactions, while the nitrile moiety offers compatibility with nucleophilic additions and cyclizations. The compound exhibits good bench stability and is readily purified by distillation or recrystallization, supporting scalable applications in complex molecule assembly.

Synthesis

  • Route1
    • 2-Chloro-6-fluorobenzaldehyde oxime|CS-W017543
      443-33-4
    • ~94%
    • In-stock
      2-Chloro-6-fluorobenzonitrile|CS-W020582
      668-45-1

    References

    • Moussa, Ziad Synthesis, 2012 , vol. 44, # 3 art. no. T105811SS, p. 460 - 468
  • Route2
    • 2-Chloro-6-nitrobenzonitrile|CS-W017085
      6575-07-1
    • ~83%
    • In-stock
      2-Chloro-6-fluorobenzonitrile|CS-W020582
      668-45-1

    References

    • Adams, Dave J.; Clark, James H.; Nightingale, David J. Tetrahedron, 1999 , vol. 55, # 25 p. 7725 - 7738
  • Route3

    References

    • Tetrahedron, , vol. 55, # 25 p. 7725 - 7738

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   2.35078
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   0

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