2,4,6-Tris(4-carboxyphenyl)-1,3,5-triazine（H3TATB） - ≥97% , CAS No.61414-16-2

CAS: 61414-16-2 Cat. No.: B300391 Molecular Weight: 441.39 EC Number: 689-419-3

GRADE & PURITY ≥97%

Synonyms

2,4,6-Tris(4-carboxyphenyl)-1,3,5-triazine | 4-[4,6-bis(4-carboxyphenyl)-1,3,5-triazin-2-yl]benzoic Acid | 4,4',4''-(1,3,5-Triazine-2,4,6-triyl)tribenzoic acid | MFCD04116314 | 4,4',4''-(1,3,5-triazine-2,4,6-triyl)tribenzoicacid

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

4,4′,4′′-s-Triazine-2,4,6-triyl-tribenzoic acid (H3TATB) is an electron acceptor that can be used in the synthesis of an electrochromic material (ECM). ECM can be used for a variety of applications such as electronic paper, smart windows, and energy storage devices.It can also be used in the formation of a metal-organic framework (MOF) for potential usage in CO2 adsorption.It can be used in the preparation of PCN-333(Al) based MOFs for the fabrication of an electrochemical biosensor.

Specifications

Synonyms

2, 4, 6-Tris(4-carboxyphenyl)-1, 3, 5-triazine | 4-[4, 6-bis(4-carboxyphenyl)-1, 3, 5-triazin-2-yl]benzoic Acid | 4, 4', 4''-(1, 3, 5-Triazine-2, 4, 6-triyl)tribenzoic acid | MFCD04116314 | 4, 4', 4''-(1, 3, 5-triazine-2, 4, 6-triyl)tribenzoicacid

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488195059
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195059
• Canonical Smiles: C1=CC(=CC=C1C2=NC(=NC(=N2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O
• IUPAC Name: 4-[4,6-bis(4-carboxyphenyl)-1,3,5-triazin-2-yl]benzoic acid
• InChIKey: MSFXUHUYNSYIDR-UHFFFAOYSA-N
• INCHI: 1S/C24H15N3O6/c28-22(29)16-7-1-13(2-8-16)19-25-20(14-3-9-17(10-4-14)23(30)31)27-21(26-19)15-5-11-18(12-6-15)24(32)33/h1-12H,(H,28,29)(H,30,31)(H,32,33)
• Isomeric SMILES: C1=CC(=CC=C1C2=NC(=NC(=N2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O
• Molecular Weight: 441.39
• Reaxy-Rn: 590918
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=590918&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives 1,3,5-triazines Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Triazine - 1,3,5-triazine - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Aqueous Base (Slightly), DMSO (Slightly, Heated)
• Melt Point(°C): 83-88 °C
• Molecular Weight: 441.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 441.096 Da
• Monoisotopic Mass: 441.096 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 602.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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2. Tongtong Ma, Qiao Huang, Lei Yuan, Shugang Yan, Yalin Mo, Yibin Ying, Yingchun Fu, Jinming Pan.  (2025)  Tailored Fluorescent Metal–Organic Frameworks Hybrid Membrane Sensor Arrays: Simultaneous and Selective Quantification of Multiple Antibiotics.  Advanced Science,      [PMID:40285681] [10.1002/advs.202502452]

3. Xiaoxiao Xia, Kunfeng Li, Guobing Chen, Song Li.  (2025)  Relationship between Water Adsorption Kinetics and Structure Property of Metal-Organic Frameworks for Adsorption Cooling.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2025.137168]

4. Xue Bai, Li-Ping Liu, Yi-Fei Xu, Yu Sun, Wan-Hong Sun, Zhe-Peng Deng, Yin-Xia Sun, Li Xu.  (2025)  Synergy between interface-induced dual active sites ZIF-67@Co-TCTB for enhanced visible-light photocatalytic nitrogen fixation.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2025.165545]

5. Pengcheng Wang, Tao Zhang, Xiaokang Sun, Taomiao Wang, Qiannan Li, Mengyuan Cai, Dawei Duan, Yicong Ma, Jun Pan, Hanlin Hu.  (2026)  Advancing 1.84 eV Wide-Bandgap Perovskite Solar Cells via Multidentate Molecular Engineering.  Nanoscale,      [PMID:41649333] [10.1039/D5NR05029D]

6. Kaitao Xu, Wenqian Cao, Hongxu Chen, Xueqian Xia, Wenxin Lin, Yong Guo, Quan Hu.  (2026)  A novel ratiometric fluorescent sensing strategy of arginine based on lanthanide-based metal-organic framework.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:41605083] [10.1016/j.saa.2026.127516]