Description

4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]benzoic acid (CAS: 2810129-76-9) is a high-purity organic compound with the molecular formula C₃₃H₂₅N₃O₄S. This advanced chemical features a benzothiadiazole core functionalized with a benzoic acid moiety and bis(4-methoxyphenyl)amino groups, making it a valuable building block for optoelectronic and materials science research. The compound exhibits strong electron-accepting properties due to its conjugated structure and is particularly useful in the development of organic semiconductors, dye-sensitized solar cells (DSSCs), and fluorescent probes. With a molecular weight of 559.64 g/mol, this product is supplied as a solid with guaranteed ≥95% purity (HPLC) and is rigorously characterized by ¹H NMR, ¹³C NMR, and mass spectrometry. Proper storage at 2-8°C under inert atmosphere is recommended to maintain stability.

Properties

• CAS Number: 2810129-76-9
• Complexity: 808
• IUPAC Name: 4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
• InChI: InChI=1S/C33H25N3O4S/c1-39-27-15-11-25(12-16-27)36(26-13-17-28(40-2)18-14-26)24-9-7-22(8-10-24)30-20-19-29(31-32(30)35-41-34-31)21-3-5-23(6-4-21)33(37)38/h3-20H,1-2H3,(H,37,38)
• InChI Key: UPMXHHXLUWKEOS-UHFFFAOYSA-N
• Exact Mass: 559.15657746
• Molecular Formula: C33H25N3O4S
• Molecular Weight: 559.6
• SMILES: COC1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=CC=C(C4=NSN=C34)C5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)OC
• Topological: 113
• Monoisotopic Mass: 559.15657746
• Synonyms: 2810129-76-9, DB-380463, 4-[7-[4-[Bis(4-methoxyphenyl)amino]phenyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid

Application

This compound serves as a key intermediate in the synthesis of advanced organic electronic materials, particularly for use in photovoltaic devices and OLEDs. Its extended π-conjugation and electron-deficient benzothiadiazole unit make it ideal for developing high-performance donor-acceptor type polymers. Researchers utilize this material to study charge transport mechanisms in thin-film transistors and as a fluorescent marker in bioimaging applications. The carboxylic acid functionality allows for further derivatization or anchoring to metal oxide surfaces in DSSCs.

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