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CS-W001157 4
Total: USD 88.00

Methyl 3-cyano-5-fluorobenzoate

  • CAS No. 886732-29-2

  • Cat. No. CS-W017283
  • Purity≥96%
  • MDL No.MFCD08688582

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

Methyl 3-cyano-5-fluorobenzoate|CS-W017283

Structure of 886732-29-2

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General Information

  • CAS No. 886732-29-2
  • Cat. No. CS-W017283
  • Purity ≥96%
  • MDL No. MFCD08688582
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₆FNO₂
  • Molecular Weight 179.15
  • Synonym(s) None
  • SMILES O=C(OC)C1=CC(F)=CC(C#N)=C1

Description

Methyl 3-cyano-5-fluorobenzoate features a strategically positioned cyano group and fluorine atom on the aromatic ring, delivering enhanced electron-withdrawing character and improved metabolic stability. This combination enables efficient coupling in transition-metal-catalyzed reactions, particularly in palladium-mediated cross-couplings. The ester functionality provides solubility in common organic solvents and facilitates downstream derivatization. The molecule exhibits excellent bench stability under standard conditions.

Application

Methyl 3-cyano-5-fluorobenzoate serves as a versatile building block in medicinal chemistry, enabling efficient access to fluorinated heterocycles and bioactive scaffolds. Its orthogonal functionality—cyano, fluoro, and ester groups—permits selective transformations under standard conditions. The compound exhibits excellent bench stability, facilitates straightforward purification, and participates reliably in palladium-catalyzed couplings, nucleophilic substitutions, and cyclization reactions, making it a practical choice for iterative synthesis workflows.

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

Quality Control

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Computational Chemistry Data

  • TPSA   50.09
  • LogP   1.48398
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   1

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