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CS-W001157 4
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3-Chloro-2-fluorobenzonitrile

  • CAS No. 94087-40-8

  • Cat. No. CS-W016251
  • Purity≥98%
  • MDL No.MFCD00042206

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

3-Chloro-2-fluorobenzonitrile|CS-W016251

Structure of 94087-40-8

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General Information

  • CAS No. 94087-40-8
  • Cat. No. CS-W016251
  • Purity ≥98%
  • MDL No. MFCD00042206
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₃ClFN
  • Molecular Weight 155.56
  • Synonym(s) (3-chloro-2-fluorophenyl)acetonitrile
  • SMILES N#CC1=CC=CC(Cl)=C1F

Description

3-Chloro-2-fluorobenzonitrile features a strategically positioned nitrile group flanked by chlorine and fluorine substituents, enabling precise tuning of electronic properties. This electron-deficient aromatic scaffold integrates readily into synthetic routes for pharmaceutical intermediates and agrochemicals. The compound exhibits robust stability under standard conditions and facilitates efficient coupling reactions in complex molecule assembly.

Application

3-Chloro-2-fluorobenzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling efficient access to substituted benzene scaffolds. Its ortho-halogenated structure facilitates palladium-catalyzed cross-coupling reactions, while the nitrile group offers direct functionalization potential via hydrolysis or nucleophilic addition. Bench-stable and compatible with standard reaction conditions, it supports scalable derivatization in multi-step syntheses.

Synthesis

  • Route1

    References

    • Angewandte Chemie - International Edition, , vol. 45, # 17 p. 2720 - 2725

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H312+H332
Precautionary Statements : P261-P271-P280-P302+P352-P304+P340-P362+P364-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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