Cas no 20677-52-5 (3-Chlorobenzenesulfonic Acid)

3-Chlorobenzenesulfonic Acid is an organosulfur compound with the molecular formula C?H?ClO?S, commonly used as an intermediate in organic synthesis and industrial applications. Its key advantages include high reactivity as a sulfonating agent, making it valuable in the production of dyes, pharmaceuticals, and agrochemicals. The compound exhibits good solubility in polar solvents, facilitating its use in aqueous or mixed-solvent reaction systems. Its chlorine substituent enhances electrophilic properties, enabling selective functionalization in aromatic substitution reactions. The acid's stability under standard conditions ensures consistent performance in synthetic processes. It is also employed in catalyst systems and as a precursor for further derivatization, underscoring its versatility in fine chemical manufacturing.
3-Chlorobenzenesulfonic Acid structure
3-Chlorobenzenesulfonic Acid structure
Product Name:3-Chlorobenzenesulfonic Acid
CAS No:20677-52-5
MF:C6H5ClO3S
MW:192.620099782944
MDL:MFCD18837117
CID:822193
PubChem ID:10997869
Update Time:2025-05-20

3-Chlorobenzenesulfonic Acid Chemical and Physical Properties

Names and Identifiers

    • 3-CHLORO-BENZENESULFONIC ACID
    • 3-Chlorobenzenesulfonic acid
    • m-Chlorobenzenesulfonic acid
    • 3-chlorobenzenesulphonic acid
    • Benzenesulfonic acid, 3-chloro-
    • 3-Chlorobenzene-1-sulfonic acid
    • IQOJIHIRSVQTJJ-UHFFFAOYSA-N
    • AM100491
    • AB1009899
    • A12252
    • AKOS015940019
    • DA-17227
    • CS-0324027
    • 20677-52-5
    • SCHEMBL294451
    • DTXSID50942880
    • AS-60420
    • starbld0016958
    • 3-Chlorobenzenesulfonic Acid
    • MDL: MFCD18837117
    • Inchi: 1S/C6H5ClO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,(H,8,9,10)
    • InChI Key: IQOJIHIRSVQTJJ-UHFFFAOYSA-N
    • SMILES: ClC1=CC=CC(=C1)S(=O)(=O)O

Computed Properties

  • Exact Mass: 191.96485
  • Monoisotopic Mass: 191.9647929g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 219
  • 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: 1.5
  • Topological Polar Surface Area: 62.8

Experimental Properties

  • Density: 1.551
  • PSA: 54.37

3-Chlorobenzenesulfonic Acid Pricemore >>

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Additional information on 3-Chlorobenzenesulfonic Acid

Professional Introduction to 3-Chlorobenzenesulfonic Acid (CAS No. 20677-52-5)

3-Chlorobenzenesulfonic acid, with the chemical formula C?H?ClSO?H, is a significant compound in the field of organic chemistry and pharmaceutical research. This compound is identified by its unique CAS number, CAS No. 20677-52-5, which distinguishes it in the vast registry of chemical substances. The molecular structure of 3-Chlorobenzenesulfonic acid consists of a benzene ring substituted with a chlorine atom at the 3-position and a sulfonic acid group at the 1-position, making it a versatile intermediate in synthetic chemistry.

The utility of 3-Chlorobenzenesulfonic acid spans across multiple domains, particularly in the synthesis of pharmaceuticals and agrochemicals. Its reactive sulfonic acid group allows for further functionalization, enabling the creation of more complex molecules. This property has made it a valuable building block in medicinal chemistry, where it is often employed in the development of novel drug candidates.

In recent years, researchers have been exploring the applications of 3-Chlorobenzenesulfonic acid in the development of targeted therapies. One notable area of interest is its role in the synthesis of kinase inhibitors, which are critical in treating various forms of cancer. The benzene ring and chlorine substituent provide a scaffold that can be modified to interact with specific enzymatic targets, offering potential for high selectivity and efficacy.

Furthermore, 3-Chlorobenzenesulfonic acid has shown promise in the field of materials science. Its ability to form stable salts with a variety of cations has led to its use in the preparation of liquid crystals and other advanced materials. These materials are finding applications in display technologies, where their unique optical properties are highly valued.

The industrial production of 3-Chlorobenzenesulfonic acid typically involves chlorination and sulfonation processes on benzene derivatives. These processes are well-established and can be optimized for high yields and purity. The compound's stability under various reaction conditions makes it a reliable reagent in both laboratory-scale experiments and large-scale industrial applications.

From an environmental perspective, the handling and disposal of 3-Chlorobenzenesulfonic acid must be conducted with care due to its potential reactivity. Proper storage conditions, such as cool and dry environments, are essential to prevent degradation or unwanted side reactions. Additionally, waste management protocols should be strictly followed to ensure that the compound does not pose any environmental hazards.

The role of computational chemistry in understanding the behavior of 3-Chlorobenzenesulfonic acid has also been increasingly recognized. Advanced modeling techniques allow researchers to predict reaction outcomes and optimize synthetic pathways before conducting experimental trials. This approach not only saves time but also reduces the consumption of resources, aligning with sustainable chemistry principles.

In conclusion, 3-Chlorobenzenesulfonic acid (CAS No. 20677-52-5) is a multifaceted compound with significant applications in pharmaceuticals, materials science, and beyond. Its unique structural features and reactivity make it an indispensable tool for chemists and researchers worldwide. As our understanding of its properties continues to grow, so too will its utility in addressing complex challenges across multiple scientific disciplines.

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