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CS-W001157 4
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4-Fluoro-2-methyl-5-nitrobenzoic acid

  • CAS No. 64695-92-7

  • Cat. No. CS-0098759
  • Purity≥98%
  • MDL No.MFCD11847453

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

4-Fluoro-2-methyl-5-nitrobenzoic acid|CS-0098759

Structure of 64695-92-7

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General Information

  • CAS No. 64695-92-7
  • Cat. No. CS-0098759
  • Purity ≥98%
  • MDL No. MFCD11847453
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₆FNO₄
  • Molecular Weight 199.14
  • Synonym(s) 2-Methyl-5-nitro-4-fluorobenzoic acid
  • SMILES O=C(C1=CC([N+]([O-])=O)=C(C=C1C)F)O

Description

4-Fluoro-2-methyl-5-nitrobenzoic acid features a trifunctional aromatic core with electron-withdrawing fluorine, methyl, and nitro groups positioned ortho and para to the carboxylic acid. This combination enhances reactivity in coupling reactions while maintaining stability under standard conditions. The molecule integrates readily into complex scaffolds requiring precise electronic tuning.

Application

4-Fluoro-2-methyl-5-nitrobenzoic acid serves as a versatile building block in medicinal chemistry, enabling the synthesis of substituted heterocycles and bioactive scaffolds. Its ortho-methyl and meta-fluoro substituents provide enhanced regioselectivity in electrophilic aromatic substitution, while the nitro group facilitates downstream transformations such as reduction to aniline derivatives. The carboxylic acid functionality offers direct handle for amide coupling, esterification, or salt formation, supporting purification and derivatization workflows. Bench-stable and compatible with standard synthetic protocols, it functions reliably in multi-step syntheses requiring functional group tolerance and predictable reactivity.

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   80.44
  • LogP   1.74052
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   2

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