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CS-W001157 4
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Methyl 5-fluoro-2-nitrobenzoate

  • CAS No. 393-85-1

  • Cat. No. CS-W010511
  • Purity≥98%
  • MDL No.MFCD03425619

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

Methyl 5-fluoro-2-nitrobenzoate|CS-W010511

Structure of 393-85-1

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General Information

  • CAS No. 393-85-1
  • Cat. No. CS-W010511
  • Purity ≥98%
  • MDL No. MFCD03425619
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₆FNO₄
  • Molecular Weight 199.14
  • Synonym(s) Benzoic acid,5-fluoro-2-nitro-, methyl ester
  • SMILES COC(C1=C([N+]([O-])=O)C=CC(F)=C1)=O

Description

Methyl 5-fluoro-2-nitrobenzoate features a fluorinated aromatic ring paired with strategically positioned nitro and ester groups, enabling direct incorporation into cross-coupling reactions. The electron-deficient benzene core facilitates nucleophilic substitution, while the methyl ester serves as a reactive handle for downstream derivatization under mild conditions. This compound exhibits bench-stable handling characteristics and compatibility with standard synthetic protocols.

Application

Methyl 5-fluoro-2-nitrobenzoate serves as a versatile building block in medicinal chemistry, enabling efficient access to substituted benzimidazoles and other heterocyclic scaffolds via standard coupling and cyclization protocols. The ortho-nitro and fluoro groups exhibit complementary reactivity, facilitating sequential functionalization with high regiocontrol. Its bench-stable nature and compatibility with common reaction conditions make it suitable for multi-step synthesis workflows in API development.

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

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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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