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Methyl 3-cyano-2-fluorobenzoate

  • CAS No. 1261453-50-2

  • Cat. No. CS-0161083
  • Purity≥98%
  • MDL No.MFCD18399057

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

Methyl 3-cyano-2-fluorobenzoate|CS-0161083

Structure of 1261453-50-2

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General Information

  • CAS No. 1261453-50-2
  • Cat. No. CS-0161083
  • Purity ≥98%
  • MDL No. MFCD18399057
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₆FNO₂
  • Molecular Weight 179.15
  • Synonym(s) Methyl 2-Fluoro-3-Cyanobenzoate
  • SMILES O=C(OC)C1=CC=CC(C#N)=C1F

Description

Methyl 3-cyano-2-fluorobenzoate features a strategically positioned cyano and fluorine substituent on the aromatic ring, delivering enhanced electron-withdrawing character and improved metabolic stability. This combination enables efficient incorporation into complex heterocycles and facilitates transition metal-catalyzed coupling reactions under standard conditions.

Application

Methyl 3-cyano-2-fluorobenzoate serves as a versatile building block in medicinal chemistry and synthetic organic chemistry, enabling the construction of substituted heterocycles and functionalized aromatic scaffolds. Its ortho-fluoro and cyano groups facilitate nucleophilic aromatic substitution and transition-metal-catalyzed coupling reactions, while the ester functionality supports selective transformations. Bench-stable and amenable to purification via standard chromatographic methods, it functions reliably in multi-step syntheses requiring high regiochemical control.

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

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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