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CS-W001157 4
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3-Fluoro-5-methoxybenzonitrile

  • CAS No. 439280-18-9

  • Cat. No. CS-0097829
  • Purity≥98%
  • MDL No.MFCD06797883

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

3-Fluoro-5-methoxybenzonitrile|CS-0097829

Structure of 439280-18-9

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General Information

  • CAS No. 439280-18-9
  • Cat. No. CS-0097829
  • Purity ≥98%
  • MDL No. MFCD06797883
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₆FNO
  • Molecular Weight 151.14
  • Synonym(s) 3-fluoro-5-methoxybenzenecarbonitrile
  • SMILES N#CC1=CC(OC)=CC(F)=C1

Description

3-Fluoro-5-methoxybenzonitrile features a fluorine atom at the meta position and a methoxy group at the para position relative to the nitrile, creating a uniquely electron-deficient aromatic scaffold. This configuration enhances reactivity in cross-coupling processes while maintaining bench-stable handling characteristics. The molecule integrates readily into pharmaceutical intermediates and functional materials where directional electronic modulation is critical.

Application

3-Fluoro-5-methoxybenzonitrile serves as a versatile building block in medicinal chemistry, enabling direct functionalization at the aromatic ring via palladium-catalyzed cross-coupling reactions. The nitrile group provides a robust handle for downstream transformations, while the fluorine and methoxy substituents offer favorable electronic and metabolic stability. This compound exhibits excellent bench stability and facilitates efficient purification, making it well-suited for iterative synthesis campaigns in API development.

Synthesis

  • Route1

    References

    • Jones, Lyn Howard; Mowbray, Charles Eric; Price, David Anthony; Selby, Matthew Duncan; Stupple, Paul Anthony Patent: US2003/100554 A1, 2003 ;

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   33.02
  • LogP   1.70598
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   1

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