Description

4,4′,4”-(Benzene-1,3,5-triyltris(ethyne-2,1-diyl))tribenzoic acid (CAS: 205383-17-1) is a high-purity, rigid organic compound featuring a central benzene core symmetrically functionalized with three ethynyl-linked benzoic acid groups. With the molecular formula C₃₃H₁₈O₆, this trifunctional aromatic carboxylic acid exhibits exceptional structural symmetry and conjugation, making it a valuable building block for advanced materials research. The extended π-conjugation system and multiple carboxylate anchoring sites enable applications in metal-organic frameworks (MOFs), covalent organic frameworks (COFs), and molecular electronics. This product is synthesized under stringent quality controls to ensure >95% purity (HPLC), with full characterization by ¹H/¹³C NMR and mass spectrometry. Offered as a light yellow to beige crystalline powder, it is packaged under inert atmosphere to prevent degradation. Ideal for researchers developing functional porous materials, supramolecular assemblies, or conjugated polymers requiring precise molecular architectures.

Properties

• CAS Number: 205383-17-1
• Complexity: 950
• IUPAC Name: 4-[2-[3,5-bis[2-(4-carboxyphenyl)ethynyl]phenyl]ethynyl]benzoic acid
• InChI: InChI=1S/C33H18O6/c34-31(35)28-13-7-22(8-14-28)1-4-25-19-26(5-2-23-9-15-29(16-10-23)32(36)37)21-27(20-25)6-3-24-11-17-30(18-12-24)33(38)39/h7-21H,(H,34,35)(H,36,37)(H,38,39)
• InChI Key: NIJMZBWVSRWZFZ-UHFFFAOYSA-N
• Exact Mass: 510.11033829
• Molecular Formula: C33H18O6
• Molecular Weight: 510.5
• SMILES: C1=CC(=CC=C1C#CC2=CC(=CC(=C2)C#CC3=CC=C(C=C3)C(=O)O)C#CC4=CC=C(C=C4)C(=O)O)C(=O)O
• Topological: 112
• Monoisotopic Mass: 510.11033829
• Synonyms: 205383-17-1, 4,4′,4”-(Benzene-1,3,5-triyltris(ethyne-2,1-diyl))tribenzoic acid, Benzoic acid, 4,4′,4”-(1,3,5-benzenetriyltri-2,1-ethynediyl)tris-, 4-[2-[3,5-bis[2-(4-carboxyphenyl)ethynyl]phenyl]ethynyl]benzoic acid, 1,3,5-Triscarboxyphenylethynylbenzene, MFCD17926334, 4,4′,4”-(benzene-1,3,5-triyltris(ethyne-2,1-diyl))tribenzoicacid, YSZC070, SCHEMBL1535879, DTXSID50736367, AKOS022172885, AS-36692, CS-0110048, 1,3,5-Triscarboxyphenylethynylbenzene, >=95%, 1,3,5-tris[2-(4-carboxylphenyl)-1-ethynyl]benzene, 4,4′,4”-[Benzene-1,3,5-triyltri(ethyne-2,1-diyl)]tribenzoic acid

Application

This compound serves as a key organic linker for constructing highly ordered porous materials, particularly in the synthesis of luminescent MOFs for gas storage applications. Its rigid trigonal geometry enables the formation of stable 3D frameworks with large surface areas when coordinated with metal ions like Zr⁴⁺ or Cu²⁺. The conjugated backbone also facilitates charge transport in organic electronic devices, while the carboxyl groups allow surface functionalization of nanoparticles. Researchers utilize it as a precursor for dye-sensitized solar cells and photocatalytic systems due to its tunable optoelectronic properties.

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