1,4-Bis(phenylethynyl)benzene - ≥98% , CAS No.1849-27-0

CAS: 1849-27-0 Cat. No.: B168110 Molecular Weight: 278.357 EC Number: 824-026-4

GRADE & PURITY ≥98%

Synonyms

A812895 | FPVSTPLZJLYNMB-UHFFFAOYSA-N | BAA84927 | MFCD00160829 | AKOS003671926 | Benzene,1,4-bis(2-phenylethynyl)- | 1,4-bis(2-phenylethynyl)benzene | 1,4-bis(2-phenyl-ethynyl)-benzene | E78440 | AS-76961 | DTXSID80347647 | 1,4-Bis(phenylethynyl)benzene,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A812895 | FPVSTPLZJLYNMB-UHFFFAOYSA-N | BAA84927 | MFCD00160829 | AKOS003671926 | Benzene, 1, 4-bis(2-phenylethynyl)- | 1, 4-bis(2-phenylethynyl)benzene | 1, 4-bis(2-phenyl-ethynyl)-benzene | E78440 | AS-76961 | DTXSID80347647 | 1, 4-Bis(phenylethynyl)benzene,

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488190796
• Canonical Smiles: C1=CC=C(C=C1)C#CC2=CC=C(C=C2)C#CC3=CC=CC=C3
• IUPAC Name: 1,4-bis(2-phenylethynyl)benzene
• InChIKey: FPVSTPLZJLYNMB-UHFFFAOYSA-N
• INCHI: 1S/C22H14/c1-3-7-19(8-4-1)11-13-21-15-17-22(18-16-21)14-12-20-9-5-2-6-10-20/h1-10,15-18H
• Isomeric SMILES: C1=CC=C(C=C1)C#CC2=CC=C(C=C2)C#CC3=CC=CC=C3
• Molecular Weight: 278.357
• Reaxy-Rn: 1880408
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1880408&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Aromatic hydrocarbons Acetylenes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Aromatic hydrocarbon - Unsaturated hydrocarbon - Acetylene - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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): 176-178℃
• Molecular Weight: 278.300 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 278.11 Da
• Monoisotopic Mass: 278.11 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 407.000
• 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. Lei Yu, Shuyong Li, Bo Liu, Shuai Liu, Junjie Sheng, Yinyong Ao.  (2023)  Determination of hydrogen gas by 1,4-bis(phenylethynyl)benzene hydrogenation coupled with gas chromatography-mass spectrometry.  TALANTA,      [PMID:37579677] [10.1016/j.talanta.2023.125071]

2. Lei Yu, Bo Liu, Pucheng Wang, Shuai Liu, Junjie Sheng, Yinyong Ao.  (2025)  Quantitative Analysis of Hydrogen Mass Fraction in Catalytically Reacted 1,4-Bis(phenylethynyl)benzene by Gas Chromatography-Mass Spectrometry.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:40730022] [10.1016/j.chroma.2025.466247]

3. Taiping Fu, Zekun Jing, Xinrong Yan, Yongsheng Li, Biye Niu, Zhanpeng Ye, Yufeng Liu, Yakun Guo, Maobing Shuai.  (2026)  Highly Efficient Hydrogenation of Solid Polycyclic Aromatic Hydrocarbons at Mild Temperature by the Ru–Rh Alloy Catalyst.  ACS Applied Materials & Interfaces,      [PMID:] [10.1021/acsami.6c00517]