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CS-W001157 4
Total: USD 88.00

1-Bromo-2-fluoro-3-nitrobenzene

  • CAS No. 58534-94-4

  • Cat. No. CS-W004659
  • Molecule weight220.00
  • Purity≥95%
  • MDL No.MFCD05663754

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

1-Bromo-2-fluoro-3-nitrobenzene|CS-W004659

Structure of 58534-94-4

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General Information

  • CAS No. 58534-94-4
  • Cat. No. CS-W004659
  • Purity ≥95%
  • MDL No. MFCD05663754
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₆H₃BrFNO₂
  • Molecular Weight 220.00
  • Synonym(s) 3-Bromo-2-fluoronitrobenzene
  • SMILES O=[N+](C1=C(F)C(Br)=CC=C1)[O-]

Description

1-Bromo-2-fluoro-3-nitrobenzene features a trifunctional aromatic core enabling precise molecular assembly in cross-coupling and electrophilic substitution workflows. The ortho-halogen arrangement facilitates selective metalation, while the nitro group enhances reactivity in nucleophilic aromatic substitution. This bench-stable compound integrates readily into complex heterocyclic scaffolds under standard conditions.

Application

1-Bromo-2-fluoro-3-nitrobenzene serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling palladium-catalyzed cross-coupling reactions due to its orthogonal reactivity profile. The bromo group facilitates efficient coupling under standard conditions, while the fluoro and nitro substituents provide electronic modulation and enhanced metabolic stability. Its bench-stable nature and compatibility with diverse functional groups make it ideal for sequential functionalization strategies in complex molecule assembly.

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-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   43.14
  • LogP   2.4964
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   1

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