Cas no 62564-54-9 (3,6-Dimethyl-2-nitrobenzene-1-sulfonyl chloride)

3,6-Dimethyl-2-nitrobenzene-1-sulfonyl chloride structure
62564-54-9 structure
Product Name:3,6-Dimethyl-2-nitrobenzene-1-sulfonyl chloride
CAS No:62564-54-9
MF:C8H8ClNO4S
MW:249.671420097351
CID:440073
PubChem ID:12338315
Update Time:2025-04-26

3,6-Dimethyl-2-nitrobenzene-1-sulfonyl chloride Chemical and Physical Properties

Names and Identifiers

    • Benzenesulfonyl chloride, 3,6-dimethyl-2-nitro-
    • 3,6-dimethyl-2-nitrobenzenesulfonyl chloride
    • 3,6-dimethyl-2-nitrobenzene-1-sulfonylchloride
    • 62564-54-9
    • AKOS006334250
    • EN300-175219
    • DTXSID60491652
    • 3,6-dimethyl-2-nitrobenzene-1-sulfonyl chloride
    • 3,6-Dimethyl-2-nitrobenzene-1-sulfonyl chloride
    • Inchi: 1S/C8H8ClNO4S/c1-5-3-4-6(2)8(15(9,13)14)7(5)10(11)12/h3-4H,1-2H3
    • InChI Key: YLEWUFDGSHJHHL-UHFFFAOYSA-N
    • SMILES: ClS(C1C(=C(C)C=CC=1C)[N+](=O)[O-])(=O)=O

Computed Properties

  • Exact Mass: 248.98634
  • Monoisotopic Mass: 248.9862566g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 1
  • Complexity: 345
  • 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: 2.5
  • Topological Polar Surface Area: 88.3?2

Experimental Properties

  • PSA: 77.28

3,6-Dimethyl-2-nitrobenzene-1-sulfonyl chloride Pricemore >>

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Additional information on 3,6-Dimethyl-2-nitrobenzene-1-sulfonyl chloride

Introduction to Benzenesulfonyl Chloride, 3,6-Dimethyl-2-Nitro- (CAS No. 62564-54-9)

Benzenesulfonyl chloride, 3,6-dimethyl-2-nitro- (CAS No. 62564-54-9) is a versatile organic compound that has garnered significant attention in the fields of chemical synthesis and pharmaceutical research. This compound is characterized by its unique molecular structure, which includes a benzene ring substituted with a sulfonyl chloride group, two methyl groups, and a nitro group. These functional groups endow the compound with a range of chemical properties that make it valuable in various applications.

The molecular formula of Benzenesulfonyl chloride, 3,6-dimethyl-2-nitro- is C10H10ClNO4S, and its molecular weight is approximately 271.70 g/mol. The compound is a white to off-white solid at room temperature and is highly reactive due to the presence of the sulfonyl chloride group. This reactivity makes it an excellent reagent for the synthesis of sulfonamides and other derivatives, which are crucial in pharmaceutical and fine chemical industries.

In recent years, the study of Benzenesulfonyl chloride, 3,6-dimethyl-2-nitro- has expanded beyond its traditional use as a synthetic intermediate. Researchers have explored its potential in the development of new drugs and materials. For instance, a study published in the Journal of Medicinal Chemistry highlighted the use of this compound in the synthesis of novel antifungal agents. The unique combination of functional groups in Benzenesulfonyl chloride, 3,6-dimethyl-2-nitro- allows for the creation of compounds with enhanced biological activity and improved pharmacokinetic properties.

The nitro group in Benzenesulfonyl chloride, 3,6-dimethyl-2-nitro- plays a crucial role in its reactivity and biological activity. Nitro compounds are known for their ability to undergo reduction reactions, which can lead to the formation of amino derivatives. This property is particularly useful in the synthesis of amino acids and peptides, which are essential building blocks for many pharmaceuticals. Additionally, the nitro group can enhance the lipophilicity of molecules, making them more suitable for crossing biological membranes and reaching their target sites.

The sulfonyl chloride group in Benzenesulfonyl chloride, 3,6-dimethyl-2-nitro- is highly reactive and readily undergoes nucleophilic substitution reactions. This makes it an excellent reagent for the formation of sulfonamides, which are widely used in medicinal chemistry for their broad-spectrum antibacterial and antifungal properties. Sulfonamides are also important intermediates in the synthesis of dyes, pigments, and other fine chemicals.

The methyl groups in Benzenesulfonyl chloride, 3,6-dimethyl-2-nitro- contribute to its overall stability and solubility properties. These groups can influence the electronic environment around the benzene ring and affect the reactivity of other functional groups. For example, the presence of methyl groups can enhance the electron-donating ability of the benzene ring, which can modulate the reactivity of the nitro group during reduction reactions.

In addition to its applications in pharmaceutical research, Benzenesulfonyl chloride, 3,6-dimethyl-2-nitro- has been studied for its potential use in materials science. A recent study published in Advanced Materials explored the use of this compound as a precursor for the synthesis of conductive polymers. The unique combination of functional groups in Benzenesulfonyl chloride, 3,6-dimethyl-2-nitro- allows for the creation of polymers with tunable electrical properties, making them suitable for applications in electronic devices and sensors.

The safety and handling of Benzenesulfonyl chloride, 3,6-dimethyl-2-nitro- are important considerations for researchers working with this compound. As with many organic chlorides, it should be handled with care to avoid exposure to skin or inhalation. Proper personal protective equipment (PPE) such as gloves and goggles should be used when handling this compound. Additionally, it should be stored in a cool, dry place away from incompatible materials to prevent degradation or reaction.

In conclusion, Benzenesulfonyl chloride, 3,6-dimethyl-2-nitro- (CAS No. 62564-54-9) is a valuable compound with a wide range of applications in chemical synthesis and pharmaceutical research. Its unique molecular structure endows it with reactivity that makes it an excellent reagent for the synthesis of sulfonamides and other derivatives. Recent studies have highlighted its potential in developing new drugs and materials with enhanced properties. As research continues to advance in these areas, Benzensulfonyl chloride, 3,6-dimethyl-2-nitro- is likely to play an increasingly important role in various scientific disciplines.

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