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5-bromo-1-fluoro-3-methyl-2-nitrobenzene

  • CAS No. 1224629-03-1

  • Cat. No. CS-0210756
  • Purity≥98%
  • MDL No.MFCD22566379

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

5-bromo-1-fluoro-3-methyl-2-nitrobenzene|CS-0210756

Structure of 1224629-03-1

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General Information

  • CAS No. 1224629-03-1
  • Cat. No. CS-0210756
  • Purity ≥98%
  • MDL No. MFCD22566379
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₅BrFNO₂
  • Molecular Weight 234.02
  • Synonym(s) 5-Bromo-1-fluoro-3-methyl-2-nitro-benzene
  • SMILES CC1=CC(=CC(=C1[N+](=O)[O-])F)Br

Description

5-Bromo-1-fluoro-3-methyl-2-nitrobenzene features a strategically positioned nitro group and halogen substituents that enable selective cross-coupling reactions under mild conditions. The electron-deficient aromatic core pairs well with palladium catalysts, while the methyl group enhances solubility and reduces aggregation during synthesis. This compound serves as a key intermediate in the construction of bioactive heterocycles and functionalized materials.

Application

5-Bromo-1-fluoro-3-methyl-2-nitrobenzene serves as a versatile building block for palladium-catalyzed cross-coupling reactions, leveraging orthogonal halogen reactivity. The fluorine and bromine substituents enable sequential functionalization, while the nitro and methyl groups provide defined electronic and steric control. This compound exhibits excellent bench stability and facilitates efficient purification, making it well-suited for the synthesis of complex heterocycles and pharmaceutical intermediates.

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-H320-H335
Precautionary Statements : P264-P270-P330

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Computational Chemistry Data

  • TPSA   43.14
  • LogP   2.80482
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   1

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