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Methyl 2-fluoro-5-(trifluoromethyl)benzoate

  • CAS No. 556112-92-6

  • Cat. No. CS-0042014
  • Purity≥98%
  • MDL No.MFCD06203706

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

Methyl 2-fluoro-5-(trifluoromethyl)benzoate|CS-0042014

Structure of 556112-92-6

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General Information

  • CAS No. 556112-92-6
  • Cat. No. CS-0042014
  • Purity ≥98%
  • MDL No. MFCD06203706
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₆F₄O₂
  • Molecular Weight 222.14
  • Synonym(s) Methyl 2-fluoro-5-(trifluoromethyl)-benzenecarboxylate
  • SMILES COC(=O)C1=C(F)C=CC(=C1)C(F)(F)F

Description

Methyl 2-fluoro-5-(trifluoromethyl)benzoate features a fluorinated aromatic core with orthogonal electron-withdrawing trifluoromethyl and fluoro substituents, enabling enhanced metabolic stability and tailored lipophilicity. This ortho-fluorinated ester integrates readily into synthetic routes for bioactive molecules, particularly in medicinal chemistry applications requiring precise electronic modulation.

Application

Methyl 2-fluoro-5-(trifluoromethyl)benzoate serves as a versatile building block in medicinal chemistry, enabling efficient access to fluorinated aromatic scaffolds. Its orthogonal functional groups—fluorine and trifluoromethyl—facilitate selective transformations, while the ester moiety supports downstream derivatization. The compound exhibits excellent bench stability and compatibility with standard coupling reactions, making it well-suited for iterative synthesis campaigns in API development.

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   26.3
  • LogP   2.6311
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   1

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