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CS-W001157 4
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5-Fluoro-2-methyl-3-nitrobenzoic acid

  • CAS No. 850462-64-5

  • Cat. No. CS-M2036
  • Purity≥96%
  • MDL No.MFCD12913348

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

5-Fluoro-2-methyl-3-nitrobenzoic acid|CS-M2036

Structure of 850462-64-5

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General Information

  • CAS No. 850462-64-5
  • Cat. No. CS-M2036
  • Purity ≥96%
  • MDL No. MFCD12913348
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₆FNO₄
  • Molecular Weight 199.14
  • Synonym(s) 2-methyl-5-fluoro-3-nitrobenzoic acid
  • SMILES O=C(O)C1=CC(F)=CC([N+]([O-])=O)=C1C

Description

5-Fluoro-2-methyl-3-nitrobenzoic acid features a trifunctional aromatic core bearing fluorine, methyl, and nitro groups ortho to the carboxylic acid. This electron-deficient scaffold enables direct incorporation into pharmaceutical intermediates and functional materials. The compound exhibits robust stability under standard bench conditions and facilitates efficient derivatization via esterification or amidation reactions.

Application

5-Fluoro-2-methyl-3-nitrobenzoic acid serves as a versatile building block in medicinal chemistry, enabling the synthesis of substituted heterocycles and bioactive scaffolds. Its ortho-directing nitro and methyl groups facilitate regioselective functionalization, while the carboxylic acid moiety allows for straightforward derivatization via amide, ester, or acyl chloride formation. The compound exhibits good bench stability and is compatible with standard purification techniques, making it suitable for both exploratory and process-scale synthesis.

Synthesis

  • Route1

    References

    • Rehwinkel, Hartmut; Baeurle, Stefan; Berger, Markus; Schmees, Norbert; Schaecke, Heike; Krolikiewicz, Konrad; Mengel, Anne; Nguyen, Duy; Jaroch, Stefan; Skuballa, Werner Patent: US2005/131226 A1, 2005 ; Location in patent: Page/Page column 6-7 ;

Safety Information

Download SDS
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

Quality Control

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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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