1,3,5-Tri(p-tolyl)benzene - ≥96%(GC) , CAS No.50446-43-0

CAS: 50446-43-0 Cat. No.: T161769 Molecular Weight: 348.49 PubChem CID: 504157

GRADE & PURITY ≥96%(GC)

Synonyms

1,1':3',1''-Terphenyl, 4,4''-dimethyl-5'-(4-methylphenyl)- | 1,3,5-Tris(4-methylphenyl)benzene | AKOS016012230 | XMGRUKCVUYLTKU-UHFFFAOYSA-N | DTXSID60333422 | SY055330 | 1,3,5-tris(p-tolyl)benzene | 4'-METHYL-3,5-BIS(4-METHYLPHENYL)-1,1'-BIPHENYL | 4,4''

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 1':3', 1''-Terphenyl, 4, 4''-dimethyl-5'-(4-methylphenyl)- | 1, 3, 5-Tris(4-methylphenyl)benzene | AKOS016012230 | XMGRUKCVUYLTKU-UHFFFAOYSA-N | DTXSID60333422 | SY055330 | 1, 3, 5-tris(p-tolyl)benzene | 4'-METHYL-3, 5-BIS(4-METHYLPHENYL)-1, 1'-BIPHENYL | 4, 4''

Specifications & Purity

≥96%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥96%(GC)

Names and Identifiers

• Pubchem Sid: 488189947
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189947
• Canonical Smiles: CC1=CC=C(C=C1)C2=CC(=CC(=C2)C3=CC=C(C=C3)C)C4=CC=C(C=C4)C
• IUPAC Name: 1,3,5-tris(4-methylphenyl)benzene
• InChIKey: XMGRUKCVUYLTKU-UHFFFAOYSA-N
• INCHI: 1S/C27H24/c1-19-4-10-22(11-5-19)25-16-26(23-12-6-20(2)7-13-23)18-27(17-25)24-14-8-21(3)9-15-24/h4-18H,1-3H3
• Isomeric SMILES: CC1=CC=C(C=C1)C2=CC(=CC(=C2)C3=CC=C(C=C3)C)C4=CC=C(C=C4)C
• PubChem CID: 504157
• Molecular Weight: 348.49
• Reaxy-Rn: 2056274

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: Toluenes Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Toluene - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - 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

• Melt Point(°C): 176 °C
• Molecular Weight: 348.500 g/mol
• XLogP3: 7.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 348.188 Da
• Monoisotopic Mass: 348.188 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 350.000
• 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. Tuo Di, Yujie Lei, Zhaohui Meng, Yunxia Xia, Xingyu Ma, Heng Jiang, Tiesheng Li, Tiansheng Zhao, Lei Li.  (2022)  Preparation of asphalt-based microporous organic polymers with sulfur bridges.  Polymer Chemistry,  13  (41): (5889-5896).  [PMID:] [10.1039/D2PY00971D]

2. Du Jing, Zhong Zicheng, Ouyang Huang, Hussain Irshad, Tan Bien.  (2025)  Hypercross-Linked Porous Ionic Polymers Based on Hydrogen-Bond Donors for CO2 Conversion Under Mild Conditions.  ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING,      [PMID:] [10.1007/s13369-025-10910-7]