1,2,4,5-tetrakis(4-carboxyphenyl)benzene - ≥98% , CAS No.1078153-58-8

CAS: 1078153-58-8 Cat. No.: B299762 Molecular Weight: 558.534 EC Number: 878-918-3

GRADE & PURITY ≥98%

Synonyms

4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid | AKOS040767860 | YSZC196 | 1,2,4,5-Tetrakis(4-carboxyphenyl)benzene | 4',5'-Bis(4-carboxyphenyl)-[1,1':2',1''-terphenyl]-4,4''-dicarboxylic acid | 1,2,4,5-Tetrakis(4-carboxyphenyl)benzene - H4TCPB | 1,2,4

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Specifications

Synonyms

4-[2, 4, 5-tris(4-carboxyphenyl)phenyl]benzoic acid | AKOS040767860 | YSZC196 | 1, 2, 4, 5-Tetrakis(4-carboxyphenyl)benzene | 4', 5'-Bis(4-carboxyphenyl)-[1, 1':2', 1''-terphenyl]-4, 4''-dicarboxylic acid | 1, 2, 4, 5-Tetrakis(4-carboxyphenyl)benzene - H4TCPB | 1, 2, 4

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated, Cool

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201179
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201179
• Canonical Smiles: C1=CC(=CC=C1C2=CC(=C(C=C2C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C5=CC=C(C=C5)C(=O)O)C(=O)O
• IUPAC Name: 4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid
• InChIKey: SRTQKANXPMBQCX-UHFFFAOYSA-N
• INCHI: 1S/C34H22O8/c35-31(36)23-9-1-19(2-10-23)27-17-29(21-5-13-25(14-6-21)33(39)40)30(22-7-15-26(16-8-22)34(41)42)18-28(27)20-3-11-24(12-4-20)32(37)38/h1-18H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
• Isomeric SMILES: C1=CC(=CC=C1C2=CC(=C(C=C2C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C5=CC=C(C=C5)C(=O)O)C(=O)O
• Molecular Weight: 558.534
• Reaxy-Rn: 18912674
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18912674&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzoic acids Benzoyl derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

• Boil Point(°C): 792.8±60.0 °C at 760 mmHg
• Molecular Weight: 558.500 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 558.131 Da
• Monoisotopic Mass: 558.131 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 808.000
• 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

1. Tongtong Ma, Qi Zhang, Lei Yuan, Zhishang Li, Lin Zhang, Jie Zhang, Shugang Yan, Xiahong Xu, Yibin Ying, Yingchun Fu.  (2024)  Microwave-Enabled Fast Preparation of a Metal–Organic Framework Hybrid Membrane for Filtration-Enhanced Simultaneous Separation and Detection of Aflatoxin B1.  ACS Applied Materials & Interfaces,      [PMID:38696706] [10.1021/acsami.4c02721]

2. Jingyi Xiao, Yi Ren, Menglong Liu, Yiyao Liu, Litao Chen, Jiayan Gao, Jinyang Li, Xue Gao.  (2025)  Ultrasensitive Detection of Vibrio parahaemolyticus Based on Boric Acid-Functionalized Eu (III)-Based Metal–Organic Framework.  ANALYTICA CHIMICA ACTA,      [PMID:39984204] [10.1016/j.aca.2025.343682]

3. Chu Zeng, Hong-Tao Jiang, Ming Xu, Zhi-Yuan Gu.  (2026)  Stabilizing an scu-topology Zr-MOF via linker installation for enhanced gas chromatographic separation.  TALANTA,      [PMID:41619326] [10.1016/j.talanta.2026.129469]