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CS-W001157 4
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4-Bromo-2-fluoro-5-methylbenzonitrile

  • CAS No. 916792-13-7

  • Cat. No. CS-0097827
  • Purity≥98%
  • MDL No.MFCD07782073

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

4-Bromo-2-fluoro-5-methylbenzonitrile|CS-0097827

Structure of 916792-13-7

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General Information

  • CAS No. 916792-13-7
  • Cat. No. CS-0097827
  • Purity ≥98%
  • MDL No. MFCD07782073
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₅BrFN
  • Molecular Weight 214.03
  • Synonym(s) Fluoro-4-bromo-5-methyl-benzonitrile
  • SMILES N#CC1=CC(C)=C(C=C1F)Br

Description

4-Bromo-2-fluoro-5-methylbenzonitrile features a trifunctional aromatic core with bromine, fluorine, and nitrile groups positioned for orthogonal reactivity. The electron-deficient ring enables efficient coupling in cross-coupling protocols, while the methyl group enhances solubility and steric control. This compound serves as a key intermediate in pharmaceutical synthesis, particularly for kinase inhibitors and bioactive heterocycles.

Application

4-Bromo-2-fluoro-5-methylbenzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling palladium-catalyzed cross-coupling reactions due to its compatible halogen and nitrile functionalities. The ortho-fluoro substituent enhances metabolic stability, while the methyl group provides a site for further functionalization. Its bench-stable crystalline form facilitates handling and purification in multi-step syntheses.

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   23.79
  • LogP   2.7683
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   0

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