Cas no 135630-63-6 (Benzene, 1-iodo-3-methoxy-2,4-dimethyl-)

Benzene, 1-iodo-3-methoxy-2,4-dimethyl-, is a substituted aromatic compound featuring iodine and methoxy functional groups at the 1- and 3-positions, respectively, along with methyl substituents at the 2- and 4-positions. This structure makes it a valuable intermediate in organic synthesis, particularly for cross-coupling reactions such as Suzuki or Ullmann couplings, where the iodine moiety serves as a reactive site. The methoxy group enhances solubility and influences electronic properties, while the methyl groups contribute to steric effects, potentially improving selectivity in certain transformations. Its well-defined substitution pattern ensures predictable reactivity, making it useful in pharmaceutical and agrochemical research. Proper handling is required due to the presence of the iodine substituent.
Benzene, 1-iodo-3-methoxy-2,4-dimethyl- structure
135630-63-6 structure
Product Name:Benzene, 1-iodo-3-methoxy-2,4-dimethyl-
CAS No:135630-63-6
MF:C9H11IO
MW:262.087515115738
CID:1238904
PubChem ID:11276999
Update Time:2025-05-24

Benzene, 1-iodo-3-methoxy-2,4-dimethyl- Chemical and Physical Properties

Names and Identifiers

    • Benzene, 1-iodo-3-methoxy-2,4-dimethyl-
    • SCHEMBL15511956
    • DTXSID701288953
    • E93881
    • CS-0190508
    • 135630-63-6
    • 1-iodo-3-methoxy-2,4-dimethylbenzene
    • Inchi: 1S/C9H11IO/c1-6-4-5-8(10)7(2)9(6)11-3/h4-5H,1-3H3
    • InChI Key: ZPTMCIGMGFDKGQ-UHFFFAOYSA-N
    • SMILES: IC1=CC=C(C)C(=C1C)OC

Computed Properties

  • Exact Mass: 261.98546g/mol
  • Monoisotopic Mass: 261.98546g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 127
  • 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: 3.3
  • Topological Polar Surface Area: 9.2?2

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Additional information on Benzene, 1-iodo-3-methoxy-2,4-dimethyl-

Benzene, 1-Iodo-3-Methoxy-2,4-Dimethyl-

Benzene, 1-Iodo-3-Methoxy-2,4-Dimethyl- is a complex organic compound with the CAS number 135630-63-6. This compound is characterized by its benzene ring structure, which is substituted with an iodine atom at position 1, a methoxy group at position 3, and methyl groups at positions 2 and 4. The presence of these substituents imparts unique chemical properties to the molecule, making it a subject of interest in various fields of research and application.

The synthesis of Benzene, 1-Iodo-3-Methoxy-2,4-Dimethyl- typically involves multi-step organic reactions. Recent advancements in synthetic methodologies have enabled the efficient construction of such substituted aromatic compounds. For instance, researchers have explored the use of directed metalation strategies to install the iodine atom at the desired position on the benzene ring. These methods not only enhance the precision of the synthesis but also improve the overall yield and purity of the product.

One of the key areas where Benzene, 1-Iodo-3-Methoxy-2,4-Dimethyl- has shown promise is in medicinal chemistry. The compound's structure allows for potential interactions with various biological targets, making it a valuable lead compound in drug discovery efforts. Recent studies have focused on its ability to modulate enzyme activity and influence cellular signaling pathways. For example, investigations into its effects on kinase enzymes have revealed intriguing possibilities for its application in anti-cancer therapies.

In addition to its medicinal applications, Benzene, 1-Iodo-3-Methoxy-2,4-Dimethyl- has also been studied for its electronic properties. The substitution pattern on the benzene ring influences its conjugation and electron distribution, which are critical factors in determining its behavior in electronic devices. Researchers have explored its potential as a component in organic semiconductors and light-emitting diodes (LEDs). Recent findings suggest that this compound could contribute to the development of more efficient and stable electronic materials.

The stability and reactivity of Benzene, 1-Iodo-3-Methoxy-2,4-Dimethyl- are influenced by its substituents' electronic effects. The methoxy group at position 3 is an electron-donating group, which can activate certain positions on the benzene ring for further substitution reactions. Conversely, the methyl groups at positions 2 and 4 are slightly electron-donating due to their alkyl nature but also impose steric hindrance that can influence reaction pathways. These properties make the compound versatile in both synthetic and applied chemistry contexts.

From an environmental standpoint, understanding the fate and transport of Benzene, 1-Iodo-3-Methoxy-2,4-Dimethyl- in natural systems is crucial for assessing its potential impact on ecosystems. Recent environmental studies have examined its biodegradation rates under various conditions and its bioaccumulation potential in aquatic organisms. These studies are essential for developing guidelines for safe handling and disposal practices.

In conclusion, Benzene, 1-Iodo-3-Methoxy-2,4-Dimethyl- (CAS No: 135630-63-6) is a multifaceted compound with significant implications across diverse scientific disciplines. Its unique chemical structure lends itself to applications in drug discovery, materials science, and environmental chemistry. As research continues to uncover new insights into its properties and potential uses, this compound remains a focal point for innovation and advancement in organic chemistry.

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