3,4-Difluoro-2-((2-fluoro-4-iodophenyl)amino)benzoic acid

Name: 3,4-Difluoro-2-((2-fluoro-4-iodophenyl)amino)benzoic acid
Brand: ChemScene
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CAS No. 391211-97-5
Cat. No. CS-M1628
Molecule weight393.10
Purity≥98%
MDL No.MFCD08690072

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3,4-Difluoro-2-((2-fluoro-4-iodophenyl)amino)benzoic acid|CS-M1628

Structure of 391211-97-5

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General Information

CAS No. 391211-97-5
Cat. No. CS-M1628
Purity ≥98%
MDL No. MFCD08690072
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₃H₇F₃INO₂
Molecular Weight 393.10
Synonym(s) 2-(2-Fluoro-4-iodoanilino)-3,4-difluorobenzoic Acid
SMILES IC1=CC(F)=C(NC2=C(F)C(F)=CC=C2C(O)=O)C=C1

Description

This difluorinated benzoic acid features a fluorinated aniline moiety that enhances electron withdrawal and metabolic stability. The para-iodo substituent enables facile cross-coupling transformations, while the ortho-fluoro group modulates reactivity and solubility. Designed for late-stage functionalization in medicinal chemistry, this scaffold integrates readily into bioactive molecules under standard coupling conditions.

Application

3,4-Difluoro-2-((2-fluoro-4-iodophenyl)amino)benzoic acid serves as a versatile building block for constructing bioactive heterocycles and pharmaceutical scaffolds. Its ortho-difluorinated aryl core enables efficient cross-coupling reactions, while the iodo and amino functionalities provide orthogonal handles for Pd-catalyzed transformations. The carboxylic acid group facilitates derivatization and purification via standard chromatographic or crystallization methods. This compound exhibits bench stability and functional group compatibility, making it well-suited for iterative synthesis in medicinal chemistry campaigns.

Synthesis

Route1
- In-stock
  
  29632-74-4
- In-stock
  
  61079-72-9
- ~83%
- In-stock
  
  391211-97-5
References
- Angewandte Chemie - International Edition, , vol. 52, # 33 p. 8551 - 8556 Angew. Chem., , vol. 125, # 33 p. 8713 - 8718,6

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 49.33
LogP 4.1503
H_Acceptors 2
H_Donors 2
Rotatable_Bonds 3

Other Classifications

Building Blocks Functional Group Iodide

Building Blocks Functional Group Fluoride

Building Blocks Functional Group Carboxylic Acid

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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3,4-Difluoro-2-((2-fluoro-4-iodophenyl)amino)benzoic acid

CAS No. 391211-97-5

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