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CS-W001157 4
Total: USD 88.00

1-Chloro-4-fluoro-2-methyl-5-nitrobenzene

  • CAS No. 170098-88-1

  • Cat. No. CS-0097298
  • Purity≥95%
  • MDL No.MFCD11110548

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

1-Chloro-4-fluoro-2-methyl-5-nitrobenzene|CS-0097298

Structure of 170098-88-1

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General Information

  • CAS No. 170098-88-1
  • Cat. No. CS-0097298
  • Purity ≥95%
  • MDL No. MFCD11110548
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₅ClFNO₂
  • Molecular Weight 189.57
  • Synonym(s) 2-Chloro-4-nitro-5-fluorotoluene
  • SMILES O=[N+](C1=C(F)C=C(C)C(Cl)=C1)[O-]

Description

1-Chloro-4-fluoro-2-methyl-5-nitrobenzene is a highly functionalized aryl halide featuring orthogonal reactivity at chlorine and fluorine sites. The electron-deficient aromatic ring, enhanced by the para-nitro group, enables efficient palladium-catalyzed cross-coupling. This bench-stable compound integrates readily into complex molecular architectures requiring precise substitution patterns.

Application

1-Chloro-4-fluoro-2-methyl-5-nitrobenzene serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling palladium-catalyzed cross-coupling reactions due to its complementary halogen reactivity. The chloro group facilitates nucleophilic substitution under mild conditions, while the fluorine and nitro groups enhance electrophilicity and direct regioselective functionalization. Its bench-stable nature and compatibility with diverse reaction conditions make it well-suited for constructing complex aromatic scaffolds in process-scale applications.

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   2.69572
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   1

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