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CS-W001157 4
Total: USD 88.00

4-Bromo-2-methoxy-6-methylbenzonitrile

  • CAS No. 877149-05-8

  • Cat. No. CS-0101198
  • Purity≥98%
  • MDL No.MFCD19105196

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

4-Bromo-2-methoxy-6-methylbenzonitrile|CS-0101198

Structure of 877149-05-8

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General Information

  • CAS No. 877149-05-8
  • Cat. No. CS-0101198
  • Purity ≥98%
  • MDL No. MFCD19105196
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₈BrNO
  • Molecular Weight 226.07
  • Synonym(s) None
  • SMILES N#CC1=C(C=C(C=C1OC)Br)C

Description

4-Bromo-2-methoxy-6-methylbenzonitrile features a trifunctional aromatic core with bromine, methoxy, and nitrile groups positioned for orthogonal reactivity. The electron-withdrawing nitrile and sterically accessible methyl substituent enable selective coupling in cross-coupling cascades. This bench-stable derivative delivers high functional group tolerance in late-stage diversification workflows.

Application

4-Bromo-2-methoxy-6-methylbenzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling efficient late-stage functionalization via palladium-catalyzed cross-coupling reactions. The nitrile group provides a handle for downstream transformations, while the bromine facilitates Suzuki, Stille, or Negishi couplings. Its bench-stable nature, combined with orthogonal reactivity and predictable regiochemistry, makes it well-suited for modular scaffold construction in multi-step syntheses.

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-P330-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   33.02
  • LogP   2.6378
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   1

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