Cas no 948553-20-6 (Benzene,1-iodo-4-(4-pentylcyclohexyl)-)

Benzene,1-iodo-4-(4-pentylcyclohexyl)- is a halogenated aromatic compound featuring a cyclohexyl substituent with a pentyl side chain. Its structure combines the reactivity of an iodine-substituted benzene ring with the steric and electronic effects of a cyclohexyl group, making it useful in organic synthesis and material science applications. The iodine moiety provides a versatile handle for further functionalization via cross-coupling reactions, while the alkyl-cyclohexyl group enhances solubility in nonpolar media. This compound is particularly valuable in the preparation of liquid crystalline materials or as an intermediate in pharmaceutical and agrochemical synthesis. Its stability and well-defined reactivity profile make it a reliable building block for complex molecular architectures.
Benzene,1-iodo-4-(4-pentylcyclohexyl)- structure
948553-20-6 structure
Product Name:Benzene,1-iodo-4-(4-pentylcyclohexyl)-
CAS No:948553-20-6
MF:C17H25I
MW:356.284877538681
MDL:MFCD00445197
CID:797008
PubChem ID:45356834
Update Time:2025-10-21

Benzene,1-iodo-4-(4-pentylcyclohexyl)- Chemical and Physical Properties

Names and Identifiers

    • Benzene,1-iodo-4-(4-pentylcyclohexyl)-
    • 1-iodo-4-(4-pentylcyclohexyl)benzene
    • SCHEMBL2880331
    • 116963-80-5
    • SCHEMBL1811832
    • SB66524
    • Benzene,1-iodo-4-(trans-4-pentylcyclohexyl)-
    • 13(S)-HYDROPEROXY-(9Z,11E,15Z)-OCTADECATRIENOICACID
    • MFCD00445197
    • AKOS030631773
    • 1-iodo-4-(4-pentylcyclohexyl) benzene
    • AS-63793
    • A847167
    • BS-14499
    • CS-0152353
    • 1-IODO-4-(4-PENTYL-CYCLOHEXYL)-BENZENE
    • DTXSID60669935
    • W16914
    • ZVJXAYCOQJDVMP-SHTZXODSSA-N
    • 1-iodo-4-(trans-4-n-pentylcyclohexyl)benzene
    • FT-0642855
    • 1-iodo-4-((1s,4r)-4-pentylcyclohexyl)benzene
    • Benzene, 1-iodo-4-(trans-4-pentylcyclohexyl)-
    • AKOS015914929
    • D84204
    • MFCD06658190
    • CS-0060061
    • 948553-20-6
    • YMB55320
    • C17H25I
    • 1-Iodo-4-(trans-4-pentylcyclohexyl)benzene
    • 4-(trans-4-pentylcyclohexyl)iodobenzene
    • ZVJXAYCOQJDVMP-UHFFFAOYSA-N
    • 1-IODO-4-[(1S,4R)-4-PENTYLCYCLOHEXYL]BENZENE
    • DB-030741
    • MDL: MFCD00445197
    • Inchi: 1S/C17H25I/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h10-15H,2-9H2,1H3
    • InChI Key: ZVJXAYCOQJDVMP-UHFFFAOYSA-N
    • SMILES: IC1C=CC(=CC=1)C1CCC(CCCCC)CC1

Computed Properties

  • Exact Mass: 356.1
  • Monoisotopic Mass: 356.1
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 5
  • Complexity: 210
  • 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
  • Topological Polar Surface Area: 0A^2
  • XLogP3: 7.5

Experimental Properties

  • Density: 1.273±0.06 g/cm3 (20 oC 760 Torr),
  • Boiling Point: 378.457 °C at 760 mmHg
  • Flash Point: 171.879 °C
  • Refractive Index: 1.543
  • Solubility: Insuluble (1.9E-5 g/L) (25 oC),
  • LogP: 6.14530

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Additional information on Benzene,1-iodo-4-(4-pentylcyclohexyl)-

Introduction to Benzene, 1-iodo-4-(4-pentylcyclohexyl) (CAS No. 948553-20-6)

Benzene, 1-iodo-4-(4-pentylcyclohexyl) (CAS No. 948553-20-6) is a specialized organic compound that has garnered significant attention in the fields of materials science, pharmaceutical research, and chemical engineering. This compound is characterized by its unique molecular structure, which combines a benzene ring with a substituted cyclohexyl group and an iodine atom. The presence of these functional groups imparts specific properties that make it a valuable intermediate in various synthetic pathways and applications.

The molecular formula of Benzene, 1-iodo-4-(4-pentylcyclohexyl) is C16H23I, and its molecular weight is approximately 310.26 g/mol. The compound's structure includes a benzene ring attached to a cyclohexyl group, which itself is substituted with a pentyl chain. The iodine atom is positioned at the para position relative to the cyclohexyl group, providing a reactive site for further chemical modifications.

In recent years, Benzene, 1-iodo-4-(4-pentylcyclohexyl) has been extensively studied for its potential applications in liquid crystal materials and pharmaceuticals. Its unique combination of aromaticity and alkyl substitution makes it an ideal candidate for the development of advanced materials with tailored properties. For instance, the compound has been used as a building block in the synthesis of liquid crystal monomers, which are essential components in display technologies such as LCDs and OLEDs.

In the pharmaceutical industry, Benzene, 1-iodo-4-(4-pentylcyclohexyl) has shown promise as an intermediate in the synthesis of bioactive compounds. The iodine atom can be readily displaced by various nucleophiles, allowing for the introduction of functional groups that can enhance the biological activity of the final product. This versatility has led to its use in the development of drugs targeting various therapeutic areas, including cardiovascular diseases and neurodegenerative disorders.

The synthesis of Benzene, 1-iodo-4-(4-pentylcyclohexyl) typically involves multi-step processes that require precise control over reaction conditions to ensure high yields and purity. Common synthetic routes include the iodination of substituted benzene derivatives followed by coupling reactions with cyclohexane derivatives. Advances in catalytic methods have significantly improved the efficiency and selectivity of these reactions, making large-scale production more feasible.

From a safety perspective, while Benzene, 1-iodo-4-(4-pentylcyclohexyl) is not classified as a hazardous material under current regulations, it is important to handle it with care due to its reactivity and potential for forming volatile compounds during certain reactions. Proper storage conditions and adherence to standard laboratory safety protocols are essential to ensure safe handling and use.

In conclusion, Benzene, 1-iodo-4-(4-pentylcyclohexyl) (CAS No. 948553-20-6) is a versatile organic compound with significant potential in both materials science and pharmaceutical research. Its unique molecular structure and reactivity make it an invaluable intermediate in various synthetic pathways, contributing to the development of advanced materials and bioactive compounds. Ongoing research continues to explore new applications and optimizations for this compound, further solidifying its importance in the scientific community.

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