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CS-W001157 4
Total: USD 88.00

5-Bromo-2-fluoro-4-methylbenzonitrile

  • CAS No. 1269493-45-9

  • Cat. No. CS-W022308
  • Purity≥97%
  • MDL No.MFCD18452117

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

5-Bromo-2-fluoro-4-methylbenzonitrile|CS-W022308

Structure of 1269493-45-9

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General Information

  • CAS No. 1269493-45-9
  • Cat. No. CS-W022308
  • Purity ≥97%
  • MDL No. MFCD18452117
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₅BrFN
  • Molecular Weight 214.03
  • Synonym(s) None
  • SMILES N#CC1=CC(Br)=C(C)C=C1F

Description

5-Bromo-2-fluoro-4-methylbenzonitrile features a trifunctional aromatic core with bromine, fluorine, and methyl groups positioned for orthogonal reactivity. The nitrile group enables direct coupling or conversion to amides, while the electron-deficient ring supports palladium-catalyzed cross-coupling. This bench-stable intermediate integrates cleanly into complex molecular architectures.

Application

5-Bromo-2-fluoro-4-methylbenzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling efficient construction of substituted heterocycles via palladium-catalyzed cross-coupling. The molecule exhibits excellent bench stability, tolerates diverse functional groups, and facilitates straightforward purification due to its defined polarity and crystalline nature. Its orthogonal reactivity profile—where bromine undergoes selective coupling while fluorine remains inert—supports modular assembly of complex scaffolds in multi-step sequences.

Safety Information

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GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 3439
Class : 6.1
Packing Group : Ⅲ
Hazard Statements : H302+H312-H315-H319-H331-H335
Precautionary Statements : P264-P270-P330-P405-P501

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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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