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CS-W001157 4
Total: USD 88.00

2-Fluoro-3-nitrobenzoic acid methyl ester

  • CAS No. 946126-94-9

  • Cat. No. CS-D1659
  • Purity≥97%
  • MDL No.MFCD10566813

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

2-Fluoro-3-nitrobenzoic acid methyl ester|CS-D1659

Structure of 946126-94-9

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General Information

  • CAS No. 946126-94-9
  • Cat. No. CS-D1659
  • Purity ≥97%
  • MDL No. MFCD10566813
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₆FNO₄
  • Molecular Weight 199.14
  • Synonym(s) Methyl 2-Fluoro-3-nitrobenzoate
  • SMILES O=C(OC)C1=CC=CC([N+]([O-])=O)=C1F

Description

Diphenyl phosphate is used in the manufacture of phosphoric acid diesters such as triphenyl phosphate, trixylenyl phosphate, isodecyl diphenyl phosphate, cresyl diphenyl phosphate and isopropylphenyl diphenyl phosphate. It is widely used as a protective agent for hydroxyl group in organic synthesis. It finds application as an additive for paints and coatings.

Application

2-Fluoro-3-nitrobenzoic acid methyl ester serves as a versatile building block for the synthesis of substituted heterocycles and bioactive intermediates. Its ortho-fluoro and meta-nitro groups enable selective functionalization via palladium-catalyzed cross-coupling and nitro group reduction, while the methyl ester provides a handle for further derivatization. The compound exhibits good bench stability and facilitates straightforward purification, making it well-suited for iterative synthetic sequences in medicinal chemistry and process development workflows.

Synthesis

  • Route1
    • 2-Chloro-3-carboxynitrobenzene Mesalazine  Impurity|CS-0229164
      3970-35-2
    • ~95%
    • In-stock
      2-Fluoro-3-nitrobenzoic acid methyl ester|CS-D1659
      946126-94-9

    References

    • CHUGAI SEIYAKU KABUSHIKI KAISHA; Sakai, Toshiyuki Patent: EP1982982 A1, 2008 ; Location in patent: Page/Page column 197-198 ;
  • Route2
    • null|null
      67-56-1
    • In-stock
      2-Fluoro-3-nitrobenzoic acid|CS-W004764
      317-46-4
    • ~94%
    • In-stock
      2-Fluoro-3-nitrobenzoic acid methyl ester|CS-D1659
      946126-94-9

    References

    • GLAXOSMITHKLINE LLC; ADAMS, Jerry, Leroy; FAITG, Thomas; KASPAREC, Jiri; PENG, Xin; RALPH, Jeffrey; RHEAULT, Tara Renae; WATERSON, Alex Gregory Patent: WO2011/59610 A1, 2011 ; Location in patent: Page/Page column 88 ; WO 2011/059610 A1
  • Route3

    References

    • Chugai Seiyaku Kabushiki Kaisha; Sakai, Toshiyuki Patent: EP2172198 A1, 2010 ;

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   69.44
  • LogP   1.5205
  • H_Acceptors   4
  • H_Donors   0
  • Rotatable_Bonds   2

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