Cas no 516510-78-4 (1-Bromo-4-(trans-4-butylcyclohexyl)benzene)

1-Bromo-4-(trans-4-butylcyclohexyl)benzene is a brominated aromatic compound featuring a trans-4-butylcyclohexyl substituent. This structure imparts unique steric and electronic properties, making it valuable in organic synthesis, particularly in the preparation of liquid crystals and advanced materials. The trans configuration of the butylcyclohexyl group enhances thermal stability and mesomorphic behavior, while the bromine atom serves as a versatile functional handle for further derivatization via cross-coupling or nucleophilic substitution reactions. Its well-defined molecular architecture is advantageous for applications requiring precise control over phase transitions and intermolecular interactions. The compound is typically used in research and development of optoelectronic materials and high-performance polymers.
1-Bromo-4-(trans-4-butylcyclohexyl)benzene structure
516510-78-4 structure
Product Name:1-Bromo-4-(trans-4-butylcyclohexyl)benzene
CAS No:516510-78-4
MF:C16H23Br
MW:295.25782418251
MDL:MFCD06658187
CID:68363
PubChem ID:15458091
Update Time:2025-10-21

1-Bromo-4-(trans-4-butylcyclohexyl)benzene Chemical and Physical Properties

Names and Identifiers

    • 1-Bromo-4-(trans-4-butylcyclohexyl)benzene
    • 4'-TRANS-N-BUTYLCYCLOHEXYL-4-BROMOBENZENE
    • Benzene, 1-bromo-4-(trans-4-butylcyclohexyl)-
    • 1-bromo-4-(4-butylcyclohexyl)benzene
    • 516510-78-4
    • MFCD06658187
    • 1-Bromo-4-(trans-4-n-butylcyclohexyl)benzene
    • CS-0453217
    • AKOS015835628
    • SCHEMBL10982381
    • SCHEMBL10982375
    • DTXSID00572954
    • BS-22694
    • FT-0644775
    • SB66704
    • A828710
    • 1-bromo-4-((1s,4r)-4-butylcyclohexyl)benzene
    • 252552-34-4
    • DB-216042
    • NFLACFCPGPQOFJ-UHFFFAOYSA-N
    • DB-019078
    • MDL: MFCD06658187
    • Inchi: 1S/C16H23Br/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(17)12-10-15/h9-14H,2-8H2,1H3
    • InChI Key: NFLACFCPGPQOFJ-UHFFFAOYSA-N
    • SMILES: BrC1C=CC(=CC=1)C1CCC(CCCC)CC1

Computed Properties

  • Exact Mass: 294.09800
  • Monoisotopic Mass: 294.09831g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 4
  • Complexity: 198
  • 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
  • XLogP3: 7
  • Topological Polar Surface Area: 0?2

Experimental Properties

  • Density: 1.147
  • Melting Point: 136 °C
  • Boiling Point: 347.7 °C at 760 mmHg
  • Flash Point: 157.7 °C
  • Refractive Index: 1.521
  • PSA: 0.00000
  • LogP: 5.91310
  • Vapor Pressure: 0.0±0.8 mmHg at 25°C

1-Bromo-4-(trans-4-butylcyclohexyl)benzene Security Information

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Additional information on 1-Bromo-4-(trans-4-butylcyclohexyl)benzene

1-Bromo-4-(trans-4-butylcyclohexyl)benzene: A Comprehensive Overview

1-Bromo-4-(trans-4-butylcyclohexyl)benzene, also known by its CAS number 516510-78-4, is a complex organic compound that has garnered significant attention in the fields of organic chemistry and materials science. This compound is characterized by its unique structure, which combines a bromine atom attached to a benzene ring and a trans-4-butylcyclohexyl group. The trans configuration of the cyclohexane ring adds an additional layer of complexity to its structure, making it an intriguing subject for both theoretical and applied research.

The synthesis of 1-Bromo-4-(trans-4-butylcyclohexyl)benzene involves a series of carefully designed reactions, often utilizing coupling agents and transition metal catalysts. Recent advancements in catalytic methods have enabled more efficient and selective syntheses, reducing the environmental footprint of the production process. This compound is particularly valuable in the development of advanced materials, such as high-performance polymers and organic semiconductors, where its unique electronic properties play a crucial role.

One of the most notable applications of 1-Bromo-4-(trans-4-butylcyclohexyl)benzene is in the field of drug discovery. Its structure provides a scaffold for the development of bioactive molecules, particularly in the design of receptor-targeted therapies. Researchers have leveraged its ability to form stable complexes with various biomolecules, leading to promising results in preclinical studies. Furthermore, its use as an intermediate in the synthesis of more complex pharmaceutical agents has been documented in recent literature.

In terms of physical properties, 1-Bromo-4-(trans-4-butylcyclohexyl)benzene exhibits a melting point that is significantly influenced by the steric hindrance introduced by the trans-cyclohexane substituent. This steric effect not only affects its crystalline structure but also impacts its solubility in various solvents, making it suitable for applications in both organic and aqueous environments. Recent studies have also highlighted its thermal stability under high temperatures, which is advantageous for industrial-scale processes.

The electronic properties of this compound are another area of intense research interest. Computational studies have revealed that the trans configuration of the cyclohexane ring enhances conjugation within the molecule, thereby improving its electronic conductivity. This property makes it a strong candidate for use in organic electronics, particularly in flexible displays and photovoltaic devices. Collaborative efforts between chemists and engineers have led to prototypes that demonstrate improved performance metrics compared to conventional materials.

From an environmental standpoint, the development of sustainable synthetic routes for 1-Bromo-4-(trans-4-butylcyclohexyl)benzene has become a priority. Green chemistry principles are being increasingly integrated into its production processes, with researchers exploring biocatalytic methods and recyclable catalysts. These innovations not only reduce waste but also align with global sustainability goals.

In conclusion, 1-Bromo-4-(trans-4-butylcyclohexyl)benzene, identified by CAS No. 516510-78-4, stands as a testament to the ingenuity and progress in modern organic chemistry. Its diverse applications across multiple disciplines underscore its importance as a versatile building block for future technological advancements.

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