Cas no 631416-27-8 (3-(Chlorosulfonyl)-2-methylbenzoic Acid)

3-(Chlorosulfonyl)-2-methylbenzoic Acid is a versatile intermediate in organic synthesis, primarily used in the preparation of pharmaceuticals, agrochemicals, and specialty chemicals. Its reactive chlorosulfonyl and carboxylic acid functional groups enable efficient derivatization, making it valuable for constructing complex molecular frameworks. The compound’s stability under controlled conditions ensures reliable handling in synthetic applications. Its structural features facilitate selective modifications, particularly in the development of sulfonamide-based compounds. Suitable for use in controlled environments, it offers high purity and consistent performance in multi-step syntheses. Proper storage and handling are recommended to maintain its reactivity and shelf life.
3-(Chlorosulfonyl)-2-methylbenzoic Acid structure
631416-27-8 structure
Product Name:3-(Chlorosulfonyl)-2-methylbenzoic Acid
CAS No:631416-27-8
MF:C8H7ClO4S
MW:234.656780481339
CID:1644864
PubChem ID:54395531
Update Time:2025-05-20

3-(Chlorosulfonyl)-2-methylbenzoic Acid Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, 3-(chlorosulfonyl)-2-methyl-
    • 3-(chlorosulfonyl)-2-methylbenzoic acid
    • VJQRTIYKIQBYDF-UHFFFAOYSA-N
    • SCHEMBL1586444
    • DB-378068
    • EN300-109516
    • 3-chlorosulfonyl-2-methylbenzoic acid
    • 631416-27-8
    • AKOS006336854
    • 3-(chlorosulfonyl)-2-methylbenzoicacid
    • methyl 3-(chlorosulfonyl)benzoic acid
    • 3-(Chlorosulfonyl)-2-methylbenzoic Acid
    • Inchi: 1S/C8H7ClO4S/c1-5-6(8(10)11)3-2-4-7(5)14(9,12)13/h2-4H,1H3,(H,10,11)
    • Inchi: InChI=1S/C8H7ClO4S/c1-5-6(8(10)11)3-2-4-7(5)14(9,12)13/h2-4H,1H3,(H,10,11)CopyCopied
    • InChI Key: VJQRTIYKIQBYDF-UHFFFAOYSA-N
    • InChI Key: VJQRTIYKIQBYDF-UHFFFAOYSA-NCopyCopied
    • SMILES: ClS(C1C=CC=C(C(=O)O)C=1C)(=O)=O
    • SMILES: Cc1c(cccc1S(=O)(=O)Cl)C(=O)OCopyCopied

Computed Properties

  • Exact Mass: 233.97541
  • Monoisotopic Mass: 233.975
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 319
  • 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: 79.8A^2
  • XLogP3: 1.8

Experimental Properties

  • Density: 1.5±0.1 g/cm3
  • Melting Point: Not available
  • Boiling Point: 406.4±38.0 °C at 760 mmHg
  • Flash Point: 199.6±26.8 °C
  • PSA: 71.44
  • Vapor Pressure: 0.0±1.0 mmHg at 25°C

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Additional information on 3-(Chlorosulfonyl)-2-methylbenzoic Acid

3-(Chlorosulfonyl)-2-methylbenzoic Acid (CAS No. 631416-27-8): A Versatile Chemical Intermediate for Modern Applications

3-(Chlorosulfonyl)-2-methylbenzoic Acid (CAS No. 631416-27-8) is a specialized organic compound that has gained significant attention in pharmaceutical and chemical research. This benzoic acid derivative serves as a crucial building block in the synthesis of various active pharmaceutical ingredients (APIs) and fine chemicals. With its unique combination of chlorosulfonyl and carboxylic acid functional groups, this compound offers remarkable versatility in organic transformations.

The molecular structure of 3-(Chlorosulfonyl)-2-methylbenzoic Acid features a methyl group at the 2-position and a chlorosulfonyl group at the 3-position of the benzoic acid ring. This specific arrangement contributes to its reactivity pattern, making it particularly valuable for nucleophilic substitution reactions and condensation reactions. Researchers frequently utilize this compound as a precursor for developing sulfonamide-based compounds, which find applications in medicinal chemistry and material science.

In pharmaceutical applications, 3-(Chlorosulfonyl)-2-methylbenzoic Acid serves as a key intermediate in the synthesis of drug candidates targeting various therapeutic areas. Its sulfonyl chloride functionality allows for efficient conjugation with amines, enabling the creation of diverse sulfonamide derivatives. These derivatives are particularly relevant in current drug discovery efforts focused on enzyme inhibitors and receptor modulators, addressing pressing medical needs in areas such as metabolic disorders and inflammatory conditions.

The chemical industry values 3-(Chlorosulfonyl)-2-methylbenzoic Acid for its role in producing specialty chemicals and functional materials. Recent advancements in green chemistry have explored more sustainable methods for handling and reacting this compound, aligning with the growing demand for environmentally friendly synthesis protocols. Researchers are particularly interested in optimizing reaction conditions to maximize yield while minimizing waste generation.

Analytical characterization of 3-(Chlorosulfonyl)-2-methylbenzoic Acid typically involves techniques such as HPLC, NMR spectroscopy, and mass spectrometry. These methods ensure the compound's purity and confirm its structural integrity, which is crucial for its performance in downstream applications. The compound typically appears as a white to off-white crystalline powder with specific solubility characteristics in common organic solvents.

Storage and handling recommendations for 3-(Chlorosulfonyl)-2-methylbenzoic Acid emphasize protection from moisture and extreme temperatures. Proper storage conditions help maintain the compound's stability and reactivity, ensuring consistent performance in chemical processes. Researchers working with this material should follow standard laboratory safety protocols, including the use of appropriate personal protective equipment.

The market for 3-(Chlorosulfonyl)-2-methylbenzoic Acid has shown steady growth, driven by increasing demand from the pharmaceutical and specialty chemicals sectors. Manufacturers are focusing on improving production scalability and purity standards to meet the evolving needs of research institutions and industrial users. Recent trends indicate growing interest in custom synthesis services offering derivatives of this compound for specialized applications.

Current research directions involving 3-(Chlorosulfonyl)-2-methylbenzoic Acid include exploring its potential in bioconjugation chemistry and material functionalization. Scientists are investigating its use in creating novel polymeric materials with tailored properties, as well as its application in developing molecular probes for biological studies. These innovative applications highlight the compound's continuing relevance in cutting-edge chemical research.

Quality control standards for 3-(Chlorosulfonyl)-2-methylbenzoic Acid typically specify minimum purity levels, often exceeding 95% by HPLC analysis. Reputable suppliers provide comprehensive analytical data and certificates of analysis to support research and production requirements. The compound's stability under various conditions makes it suitable for international shipping and long-term storage when properly packaged.

Future prospects for 3-(Chlorosulfonyl)-2-methylbenzoic Acid appear promising, with potential applications emerging in agrochemical research and electronic materials. The compound's unique structural features continue to inspire novel synthetic strategies, contributing to advancements in medicinal chemistry and material science. As synthetic methodologies evolve, researchers anticipate discovering even more efficient ways to utilize this versatile intermediate.

For researchers seeking alternatives to 3-(Chlorosulfonyl)-2-methylbenzoic Acid, various benzoic acid derivatives with similar reactivity profiles may be considered. However, the specific combination of functional groups in this compound often makes it irreplaceable for certain synthetic pathways. Comparative studies have demonstrated its advantages in terms of reactivity and product yield in numerous transformations.

The synthesis of 3-(Chlorosulfonyl)-2-methylbenzoic Acid typically involves chlorosulfonation of appropriately substituted benzoic acid precursors. Process optimization has led to improved yields and reduced byproduct formation, making the compound more accessible to researchers. Recent publications have described innovative approaches to its preparation, including continuous flow methods that enhance safety and efficiency.

Regulatory considerations for 3-(Chlorosulfonyl)-2-methylbenzoic Acid vary by region and application. Researchers should consult relevant chemical inventories and regulations when planning to use this compound in product development. Proper documentation and safety data sheets are essential for compliance with laboratory and industrial standards.

In conclusion, 3-(Chlorosulfonyl)-2-methylbenzoic Acid (CAS No. 631416-27-8) represents a valuable chemical intermediate with diverse applications in pharmaceutical and materials research. Its unique structural features and reactivity profile continue to make it a compound of interest for scientists developing innovative solutions in chemistry and related fields. As research progresses, new applications for this versatile molecule are likely to emerge, further expanding its utility in scientific and industrial contexts.

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