Cas no 883443-32-1 (Benzene, 1-bromo-3-fluoro-5-propoxy-)

Benzene, 1-bromo-3-fluoro-5-propoxy- structure
883443-32-1 structure
Product Name:Benzene, 1-bromo-3-fluoro-5-propoxy-
CAS No:883443-32-1
MF:C9H10BrFO
MW:233.077505588531
CID:1921665
PubChem ID:68558005
Update Time:2025-11-02

Benzene, 1-bromo-3-fluoro-5-propoxy- Chemical and Physical Properties

Names and Identifiers

    • Benzene, 1-bromo-3-fluoro-5-propoxy-
    • 883443-32-1
    • SDXBFHGCDPXZIS-UHFFFAOYSA-N
    • 1-bromo-3-fluoro-5-propoxybenzene
    • SCHEMBL3230444
    • 1-bromo-3-fluoro-5-propoxy-benzene
    • AKOS017549230
    • 1-Bromo-5-fluoro-3-n-propyloxybenzene
    • MDL: MFCD18917876
    • Inchi: 1S/C9H10BrFO/c1-2-3-12-9-5-7(10)4-8(11)6-9/h4-6H,2-3H2,1H3
    • InChI Key: SDXBFHGCDPXZIS-UHFFFAOYSA-N
    • SMILES: BrC1=CC(=CC(=C1)OCCC)F

Computed Properties

  • Exact Mass: 231.98991Da
  • Monoisotopic Mass: 231.98991Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 3
  • Complexity: 132
  • 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: 3.6
  • Topological Polar Surface Area: 9.2?2

Benzene, 1-bromo-3-fluoro-5-propoxy- Pricemore >>

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Additional information on Benzene, 1-bromo-3-fluoro-5-propoxy-

Benzene, 1-bromo-3-fluoro-5-propoxy- and Its Significance in Modern Chemical Research

Benzene, 1-bromo-3-fluoro-5-propoxy- (CAS No. 883443-32-1) is a specialized organic compound that has garnered significant attention in the field of pharmaceutical chemistry and materials science. This compound, characterized by its bromine, fluorine, and propoxy substituents on a benzene ring, exhibits unique chemical properties that make it a valuable intermediate in the synthesis of various bioactive molecules. The strategic placement of these functional groups imparts distinct reactivity, making it a versatile building block for drug discovery and industrial applications.

The molecular structure of Benzene, 1-bromo-3-fluoro-5-propoxy- (CAS No. 883443-32-1) consists of a benzene core substituted with a bromine atom at the 1-position, a fluorine atom at the 3-position, and a propoxy group at the 5-position. This arrangement creates a molecule with both electron-withdrawing and electron-donating effects, which can influence its interactions with biological targets. The presence of these substituents also enhances its solubility in both polar and nonpolar solvents, broadening its utility in synthetic chemistry.

In recent years, Benzene, 1-bromo-3-fluoro-5-propoxy- (CAS No. 883443-32-1) has been explored for its potential in the development of novel pharmaceuticals. Researchers have leveraged its structural features to design molecules with enhanced binding affinity and selectivity towards specific biological receptors. For instance, studies have shown that derivatives of this compound exhibit promising activity against enzymes involved in inflammatory pathways. The fluorine atom, in particular, has been found to improve metabolic stability and bioavailability of drug candidates, making it an attractive moiety for medicinal chemists.

The propoxy group contributes to the molecule's hydrophobicity while maintaining some polarity, which is advantageous for membrane permeability. This balance makes Benzene, 1-bromo-3-fluoro-5-propoxy- (CAS No. 883443-32-1) a suitable candidate for designing small-molecule drugs that need to cross biological membranes efficiently. Furthermore, the bromine substituent can serve as a handle for further functionalization via cross-coupling reactions such as Suzuki or Buchwald-Hartwig couplings. These reactions are pivotal in constructing complex molecular architectures needed for drug development.

Recent advancements in computational chemistry have also highlighted the importance of Benzene, 1-bromo-3-fluoro-5-propoxy- (CAS No. 883443-32-1) in virtual screening campaigns. Molecular modeling studies indicate that this compound can interact with various protein targets through multiple binding modes, enhancing its potential as a lead compound for drug discovery. The combination of computational predictions with experimental validation has led to the identification of several promising candidates that are currently undergoing further optimization.

In materials science, Benzene, 1-bromo-3-fluoro-5-propoxy- (CAS No. 883443-32-1) has been investigated for its role in the synthesis of advanced polymers and liquid crystals. The presence of fluorine and bromine substituents allows for the creation of materials with tailored electronic properties. These properties are particularly relevant for applications in organic electronics, where precise control over molecular orientation and charge transport is essential. The propoxy group also contributes to the flexibility of the polymer backbone, enabling the design of materials with improved mechanical strength and thermal stability.

The synthesis of Benzene, 1-bromo-3-fluoro-5-propoxy- (CAS No. 883443-32-1) involves multi-step organic transformations that highlight the compound's synthetic utility. Starting from commercially available precursors such as bromobenzene and fluoroanisole, researchers can introduce the propoxy group through nucleophilic substitution reactions or by employing palladium-catalyzed cross-coupling strategies. These synthetic routes are well-documented and provide access to high-purity samples suitable for both laboratory research and industrial-scale production.

The growing interest in fluorinated aromatic compounds like Benzene, 1-bromo-3-fluoro-5-propoxy- (CAS No. 883443-32-1) is driven by their unique physicochemical properties and biological activities. Fluorine atoms are known to modulate drug efficacy by influencing pharmacokinetic parameters such as lipophilicity and metabolic stability. Additionally, fluorinated compounds often exhibit improved binding interactions due to their ability to engage hydrophobic pockets or form hydrogen bonds through fluorine lone pairs.

In conclusion, Benzene, 1-bromo-3-fluoro-5-propoxy- (CAS No. 883443-32-1) represents a fascinating molecule with broad applications in pharmaceuticals and materials science. Its structural features enable diverse chemical modifications and functionalizations, making it a valuable asset in synthetic chemistry. As research continues to uncover new applications for this compound, its importance is likely to grow further within the scientific community.

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