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3-Fluoro-2-nitrobenzonitrile

  • CAS No. 1000339-52-5

  • Cat. No. CS-0028778
  • Purity≥98%
  • MDL No.MFCD09864664

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

3-Fluoro-2-nitrobenzonitrile|CS-0028778

Structure of 1000339-52-5

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General Information

  • CAS No. 1000339-52-5
  • Cat. No. CS-0028778
  • Purity ≥98%
  • MDL No. MFCD09864664
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₃FN₂O₂
  • Molecular Weight 166.11
  • Synonym(s) 2-Cyano-6-fluoronitrobenzene
  • SMILES N#CC1=CC=CC(F)=C1[N+]([O-])=O

Description

3-Fluoro-2-nitrobenzonitrile features a fluorine atom ortho to a nitro group on a benzonitrile scaffold, creating a highly electron-deficient aromatic system. This combination enables efficient coupling reactions in synthetic workflows, particularly in transition-metal-catalyzed cross-couplings and nucleophilic aromatic substitutions. The molecule exhibits excellent stability under standard bench conditions and serves as a valuable building block for pharmaceutical intermediates and functionalized materials.

Application

3-Fluoro-2-nitrobenzonitrile serves as a versatile building block in medicinal chemistry, enabling direct functionalization at the ortho position relative to the nitrile group. Its dual electron-withdrawing substituents (nitro and cyano) enhance electrophilicity for nucleophilic aromatic substitution, while the fluorine atom facilitates subsequent cross-coupling reactions. The compound exhibits good bench stability and is compatible with standard purification methods, making it well-suited for use in multi-step syntheses of heterocyclic scaffolds and pharmaceutical intermediates.

Safety Information

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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   66.93
  • LogP   1.60558
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   1

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