Cas no 3453-84-7 (2,4,5-Trimethylbenzenesulfonic acid)

2,4,5-Trimethylbenzenesulfonic acid structure
3453-84-7 structure
Product Name:2,4,5-Trimethylbenzenesulfonic acid
CAS No:3453-84-7
MF:C9H12O3S
MW:200.254781723022
CID:323092
PubChem ID:294870
Update Time:2025-07-18

2,4,5-Trimethylbenzenesulfonic acid Chemical and Physical Properties

Names and Identifiers

    • 2,4,5-Trimethylbenzenesulfonic acid
    • 1,2,4-TRIMETHYL-5-BENZENESULFONIC ACID
    • Benzenesulfonic acid, 2,4,5-trimethyl-
    • 2,4,5-trimethyl-benzenesulfonic acid
    • 2,4,5-Trimethyl-benzolsulfonsaeure
    • PSEUDOCUMENE-5-SULFONIC ACID
    • Pseudocumol-sulfonsaeure-(5)
    • NSC 163978
    • pseudocumene-5-sulfonicacid
    • 2,4,5-TRIMETHYLBENZENSULFONIC ACID
    • RFDZNGIWELUYOT-UHFFFAOYSA-N
    • 2,4,5-trimethyl-Benzenesulfonicacid
    • 3453-84-7
    • NSC163978
    • DTXSID80304033
    • A18673
    • NSC-163978
    • SCHEMBL2862138
    • AKOS015890550
    • MDL: MFCD00024913
    • Inchi: InChI=1S/C9H12O3S/c1-6-4-8(3)9(5-7(6)2)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)
    • InChI Key: RFDZNGIWELUYOT-UHFFFAOYSA-N
    • SMILES: CC1=CC(C)=C(C=C1C)S(O)(=O)=O

Computed Properties

  • Exact Mass: 200.05100
  • Monoisotopic Mass: 200.051
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 1
  • Complexity: 265
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 1.8
  • Topological Polar Surface Area: 62.8A^2

Experimental Properties

  • Density: 1.243
  • Melting Point: 110.5-112 oC
  • Boiling Point: °Cat760mmHg
  • Flash Point: °C
  • Refractive Index: 1.545
  • PSA: 62.75000
  • LogP: 2.93930

2,4,5-Trimethylbenzenesulfonic acid Security Information

  • Hazard Category Code: 34
  • Safety Instruction: 26-27-36/37/39-45
  • Hazardous Material Identification: C
  • Storage Condition:Sealed in dry,2-8°C

2,4,5-Trimethylbenzenesulfonic acid Customs Data

  • HS CODE:2904100000
  • Customs Data:

    China Customs Code:

    2904100000

    Overview:

    2904100000 Derivatives containing only sulfo groups and their salts and ethyl esters.Regulatory conditions:nothing.VAT:17.0%.Tax refund rate:9.0%.MFN tariff:5.5%.general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2904100000 derivatives containing only sulpho groups, their salts and ethyl esters.Supervision conditions:None.VAT:17.0%.Tax rebate rate:9.0%.MFN tariff:5.5%.General tariff:30.0%

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2,4,5-Trimethylbenzenesulfonic acid Related Literature

  • 1. Synthesis, structure and proton conductivity of 2,4,5-trimethylbenzenesulfonic acid dihydrate
    A. V. Pisareva,G. V. Shilov,A. I. Karelin,R. V. Pisarev,I. A. Shilova,Yu A. Dobrovolsky,S. M. Aldoshin New J. Chem. 2018 42 7428

Additional information on 2,4,5-Trimethylbenzenesulfonic acid

2,4,5-Trimethylbenzenesulfonic Acid (CAS No. 3453-84-7): Properties, Applications, and Industry Insights

2,4,5-Trimethylbenzenesulfonic acid (CAS 3453-84-7) is a specialized sulfonic acid derivative widely utilized in organic synthesis, catalysis, and industrial processes. This compound, characterized by its aromatic sulfonic group and three methyl substituents, exhibits unique chemical properties that make it valuable in fine chemical manufacturing and pharmaceutical intermediates. With growing interest in sustainable chemistry and green synthesis, researchers are exploring its role as an efficient acid catalyst in reactions requiring mild conditions.

The molecular structure of 2,4,5-trimethylbenzenesulfonic acid contributes to its high solubility in polar solvents and thermal stability, addressing common challenges in high-temperature reactions. Recent studies highlight its potential in biodegradable surfactants, aligning with the global push for eco-friendly alternatives to traditional petrochemicals. Industry reports indicate rising demand for CAS 3453-84-7 in electronic chemicals, particularly for photoresist formulations in semiconductor manufacturing.

From a safety perspective, proper handling of 2,4,5-trimethylbenzenesulfonic acid requires standard laboratory precautions. Its non-volatile nature reduces inhalation risks compared to conventional mineral acids, making it a preferred choice for controlled synthesis environments. Analytical techniques like HPLC and NMR spectroscopy are typically employed for purity verification, with commercial grades available at >98% purity for research applications.

Innovative applications emerge in polymeric materials, where 3453-84-7 serves as a functional monomer for ion-exchange resins. The compound's bulky aromatic structure enhances polymer thermal resistance, a critical factor for high-performance membranes in energy storage systems. As industries seek alternatives to PFAS chemicals, derivatives of this sulfonic acid gain attention for water treatment formulations.

Market analysis reveals steady growth for trimethylbenzenesulfonic acid derivatives, particularly in Asia-Pacific regions where specialty chemical production is expanding. Technical discussions frequently address its recovery and recycling in continuous flow processes, reflecting the circular economy trends in chemical manufacturing. Comparative studies with similar compounds like p-toluenesulfonic acid demonstrate superior reaction yields in certain esterification reactions.

Quality specifications for CAS 3453-84-7 typically include parameters such as sulfate ash content, heavy metal limits, and color index, with variations depending on application requirements. Storage recommendations emphasize moisture-proof packaging to maintain stability, while transportation follows standard chemical logistics protocols. Recent patent literature describes novel microencapsulation techniques for delayed-release applications in catalytic systems.

The environmental profile of 2,4,5-trimethylbenzenesulfonic acid benefits from aerobic biodegradability studies showing satisfactory breakdown in wastewater treatment conditions. This positions the compound favorably against persistent organic pollutants in regulatory assessments. Process chemists value its compatibility with continuous manufacturing platforms, supporting the pharmaceutical industry's shift toward flow chemistry methodologies.

Emerging research explores metal-organic frameworks incorporating 3453-84-7 derivatives for gas separation applications. The compound's rigid molecular geometry contributes to porous material stability, while its acidic functionality enables selective interactions. Such developments align with carbon capture technologies gaining prominence in climate change mitigation strategies.

Technical grade 2,4,5-trimethylbenzenesulfonic acid demonstrates excellent performance in dye intermediate synthesis, particularly for azo compounds requiring precise pH control. The textile industry's search for non-hazardous auxiliaries has increased interest in its sulfonation capabilities. Analytical method development continues to refine impurity profiling techniques to meet pharmaceutical compliance standards.

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