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CS-W001157 4
Total: USD 88.00

3-Chloro-4-(trifluoromethoxy)benzoic acid

  • CAS No. 158580-93-9

  • Cat. No. CS-0081118
  • Purity≥98%
  • MDL No.MFCD01631556

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

3-Chloro-4-(trifluoromethoxy)benzoic acid|CS-0081118

Structure of 158580-93-9

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General Information

  • CAS No. 158580-93-9
  • Cat. No. CS-0081118
  • Purity ≥98%
  • MDL No. MFCD01631556
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₄ClF₃O₃
  • Molecular Weight 240.56
  • Synonym(s) (trifluoromethoxy)benzoic acid
  • SMILES FC(F)(F)OC(C=C1)=C(Cl)C=C1C(O)=O

Description

3-Chloro-4-(trifluoromethoxy)benzoic acid features a trifluoromethoxy group that imparts enhanced electron-withdrawal and metabolic stability, while the chloro substituent provides a site for downstream functionalization. This aromatic carboxylic acid serves as a key building block in pharmaceutical synthesis, offering robustness under standard reaction conditions and compatibility with diverse coupling chemistries.

Application

3-Chloro-4-(trifluoromethoxy)benzoic acid serves as a versatile building block in medicinal chemistry, enabling the synthesis of bioactive heterocycles and pharmaceutical intermediates. Its ortho-chloro and para-trifluoromethoxy groups provide enhanced metabolic stability and modulated lipophilicity. The carboxylic acid functionality facilitates direct coupling reactions and salt formation, supporting efficient purification and downstream derivatization in multi-step syntheses.

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   46.53
  • LogP   2.9368
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   2

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