1,3,5-Tris(4-carboxyphenyl)benzene - ≥97% , CAS No.50446-44-1

CAS: 50446-44-1 Cat. No.: T161764 Molecular Weight: 438.44 Beilstein Registry Number: 9(4)3784 EC Number: 625-592-3 PubChem CID: 10694305

GRADE & PURITY ≥97%

Synonyms

5'-(4-Carboxyphenyl)-[1,1':3',1''-terphenyl]-4,4''-dicarboxylic acid | 4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic Acid

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

1,3,5-Tris(4-carboxyphenyl)benzene (H3BTB) is a star-shaped two-dimensional molecule that forms a self-assembled monolayer (SAM) on a variety of substrates. It can be used as a tritopic bridging ligand that facilitates the functionalization of polyoxometalate-based metal organic frameworks (MOFs) for potential usage in gas storage, gas separation, and catalysis.[1][2]

1,3,5-Tris(4-carboxyphenyl)benzene (BTB) is a building block for Metal Organic Frameworks (MOFs). MOFs are 3D-microporous materials with potential applications in gas adsorption and separation technologies. BTB has been recently used as a linker to make MOFs with extremely high surface area such as MOF-177 (~ 5000 m2/g), a hydrogen absorbing material with an extremely high hydrogen storage capacity of 7.5% at 77K.

Specifications

Synonyms

5'-(4-Carboxyphenyl)-[1, 1':3', 1''-terphenyl]-4, 4''-dicarboxylic acid | 4-[3, 5-bis(4-carboxyphenyl)phenyl]benzoic Acid

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

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: 488196776
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196776
• Canonical Smiles: C1=CC(=CC=C1C2=CC(=CC(=C2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O
• IUPAC Name: 4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
• InChIKey: SATWKVZGMWCXOJ-UHFFFAOYSA-N
• INCHI: 1S/C27H18O6/c28-25(29)19-7-1-16(2-8-19)22-13-23(17-3-9-20(10-4-17)26(30)31)15-24(14-22)18-5-11-21(12-6-18)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
• Isomeric SMILES: C1=CC(=CC=C1C2=CC(=CC(=C2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O
• PubChem CID: 10694305
• Molecular Weight: 438.44
• Beilstein: 9(4)3784
• Reaxy-Rn: 2915304

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

• Solubility: Soluble in tetrahydrofuran.
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 322-327°C
• Molecular Weight: 438.400 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 438.11 Da
• Monoisotopic Mass: 438.11 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 588.000
• 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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