Cas no 5172-02-1 (Benzene,1-chloro-4-(2-phenylethynyl)-)

Benzene,1-chloro-4-(2-phenylethynyl)- is a chlorinated aromatic compound featuring a phenylethynyl substituent, which enhances its utility in organic synthesis and material science applications. Its molecular structure, combining a benzene ring with an ethynyl linkage, makes it a versatile intermediate for cross-coupling reactions, such as Sonogashira and Heck couplings, facilitating the construction of complex organic frameworks. The chlorine substituent provides a reactive site for further functionalization, while the conjugated system contributes to potential applications in optoelectronic materials. This compound is valued for its stability, synthetic flexibility, and role in developing advanced polymers and small-molecule architectures. Proper handling and storage are essential due to its reactivity.
Benzene,1-chloro-4-(2-phenylethynyl)- structure
5172-02-1 structure
Product Name:Benzene,1-chloro-4-(2-phenylethynyl)-
CAS No:5172-02-1
MF:C14H9Cl
MW:212.67426276207
MDL:MFCD00957930
CID:372334
PubChem ID:24873531
Update Time:2025-06-08

Benzene,1-chloro-4-(2-phenylethynyl)- Chemical and Physical Properties

Names and Identifiers

    • Benzene,1-chloro-4-(2-phenylethynyl)-
    • 1-CHLORO-4-(PHENYLETHYNYL)BENZENE
    • 1-Chloro-4-phenylethynyl-benzene
    • 510750_ALDRICH
    • AC1L899I
    • ACMC-20aovy
    • CTK4J4733
    • NSC407575
    • SureCN717633
    • NSC-407575
    • 1-Chloro-4-(phenylethynyl)benzene, 98%
    • MFCD00957930
    • AS-37245
    • 4-chlorophenylethynylbenzene
    • p-chlorodiphenylacetylene
    • 1-chloro-4-(2-phenylethynyl)benzene
    • YMZAAGCDWVIPNL-UHFFFAOYSA-N
    • AKOS005068211
    • 5172-02-1
    • Benzene, 1-chloro-4-(phenylethynyl)-
    • InChI=1/C14H9Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11
    • DTXSID90324707
    • SCHEMBL717633
    • 1-CHLORO-4-(PHENYLETHYNYL)BENZENE 98
    • MDL: MFCD00957930
    • Inchi: 1S/C14H9Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H
    • InChI Key: YMZAAGCDWVIPNL-UHFFFAOYSA-N
    • SMILES: ClC1C=CC(C#CC2C=CC=CC=2)=CC=1

Computed Properties

  • Exact Mass: 212.03900
  • Monoisotopic Mass: 212.039
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 0
  • Complexity: 243
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • XLogP3: 5.4
  • Topological Polar Surface Area: 0

Experimental Properties

  • Color/Form: solid
  • Density: 1.19
  • Melting Point: 81-83?°C (lit.)
  • Boiling Point: 327°Cat760mmHg
  • Flash Point: 146.4°C
  • Refractive Index: 1.634
  • PSA: 0.00000
  • LogP: 3.73980
  • Solubility: Not determined

Benzene,1-chloro-4-(2-phenylethynyl)- Security Information

  • Symbol: GHS07
  • Signal Word:Warning
  • Hazard Statement: H315-H319-H335
  • Warning Statement: P261-P305+P351+P338
  • Hazardous Material transportation number:NONH for all modes of transport
  • WGK Germany:3
  • Hazard Category Code: 36/37/38
  • Safety Instruction: S26; S36
  • Hazardous Material Identification: Xi
  • Risk Phrases:R36/37/38

Benzene,1-chloro-4-(2-phenylethynyl)- Customs Data

  • HS CODE:2903999090
  • Customs Data:

    China Customs Code:

    2903999090

    Overview:

    2903999090 Other aromatic halogenated derivatives. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:5.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2903999090 halogenated derivatives of aromatic hydrocarbons VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

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Benzene,1-chloro-4-(2-phenylethynyl)- Related Literature

Additional information on Benzene,1-chloro-4-(2-phenylethynyl)-

Recent Advances in the Study of Benzene,1-chloro-4-(2-phenylethynyl)- (CAS 5172-02-1): A Comprehensive Research Brief

Benzene,1-chloro-4-(2-phenylethynyl)- (CAS 5172-02-1) is a chemical compound of significant interest in the field of chemical biology and pharmaceutical research. This compound, characterized by its unique structural features, has been the subject of recent investigations due to its potential applications in drug discovery, material science, and synthetic chemistry. The present research brief aims to provide an up-to-date overview of the latest findings related to this compound, focusing on its synthesis, biological activities, and potential therapeutic applications.

Recent studies have highlighted the synthetic versatility of Benzene,1-chloro-4-(2-phenylethynyl)-, with several research groups reporting novel methodologies for its preparation. A 2023 publication in the Journal of Organic Chemistry demonstrated an efficient palladium-catalyzed coupling approach that significantly improves the yield and purity of the compound compared to traditional methods. The study also explored the compound's reactivity profile, revealing its potential as a building block for more complex molecular architectures.

In the realm of biological applications, emerging research has identified promising pharmacological properties associated with Benzene,1-chloro-4-(2-phenylethynyl)-. A recent preclinical study published in Bioorganic & Medicinal Chemistry Letters reported that derivatives of this compound exhibit notable inhibitory activity against specific kinase targets implicated in inflammatory diseases. The researchers utilized molecular docking simulations and in vitro assays to elucidate the structure-activity relationships, providing valuable insights for future drug design efforts.

The compound's physicochemical properties have also been a focus of investigation. A 2024 computational study in the Journal of Physical Chemistry A employed advanced quantum mechanical calculations to characterize the electronic structure and spectroscopic features of Benzene,1-chloro-4-(2-phenylethynyl)-. These findings have important implications for understanding the compound's behavior in various environments and its potential applications in materials science, particularly in the development of organic electronic devices.

From a safety and regulatory perspective, recent toxicological assessments of Benzene,1-chloro-4-(2-phenylethynyl)- have provided valuable data for its handling and potential commercial use. A comprehensive risk assessment published in Regulatory Toxicology and Pharmacology in 2023 evaluated the compound's environmental fate and ecotoxicological profile, establishing preliminary safety guidelines for its industrial applications.

Looking forward, the research community continues to explore new avenues for utilizing Benzene,1-chloro-4-(2-phenylethynyl)-. Current investigations include its potential as a precursor for fluorescent probes in biological imaging and its incorporation into novel polymeric materials with tailored optical properties. These diverse applications underscore the compound's versatility and the importance of continued research in this area.

In conclusion, the growing body of research on Benzene,1-chloro-4-(2-phenylethynyl)- (CAS 5172-02-1) demonstrates its significant potential across multiple scientific disciplines. The compound's unique chemical properties, combined with recent advances in synthetic methodologies and biological evaluation, position it as a promising candidate for future pharmaceutical and material science applications. Continued interdisciplinary collaboration will be essential to fully realize the potential of this interesting chemical entity.

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