2,4,5-Trimethylbenzenesulfonic acid

Base Information

• Chemical Name: 2,4,5-Trimethylbenzenesulfonic acid
• CAS No.: 3453-84-7
• Molecular Formula: C9H12O3S
• Molecular Weight: 200.258
• Hs Code.: 2904100000
• European Community (EC) Number: 630-948-6
• NSC Number: 163978
• DSSTox Substance ID: DTXSID80304033
• Wikidata: Q72513925
• Mol file: 3453-84-7.mol

Synonyms:2,4,5-trimethylbenzenesulfonic acid;3453-84-7;Benzenesulfonic acid, 2,4,5-trimethyl-;NSC 163978;2,4,5-trimethyl-Benzenesulfonicacid;NSC163978;SCHEMBL2862138;DTXSID80304033;AKOS015890550;NSC-163978;FT-0693069;A18673

Chemical Property of 2,4,5-Trimethylbenzenesulfonic acid

Chemical Property:

• Melting Point: 110.5-112℃
• Refractive Index: 1.545
• PSA: 62.75000
• Density: 1.243 g/cm³
• LogP: 2.93930
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 200.05071541
• Heavy Atom Count: 13
• Complexity: 265

Purity/Quality:

99% ^*data from raw suppliers

2,4,5-TRIMETHYL-BENZENESULFONIC ACID Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1C)S(=O)(=O)O)C

Technology Process of 2,4,5-Trimethylbenzenesulfonic acid

There total 10 articles about 2,4,5-Trimethylbenzenesulfonic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 77.0%

1,2,4-Trimethylbenzene (95-63-6) → 2,4,5-trimethylbenzenesulfonic acid (3453-84-7) + 2,3,5-trimethylbenzene-1-sulfonic acid (111513-16-7)

Guidance literature:

With sulfuric acid; In water; at 25 ℃;

DOI:10.1002/recl.19871060304

Reference yield: 74.0%

1,2,4-Trimethylbenzene (95-63-6) → 2,4,5-trimethylbenzenesulfonic acid (3453-84-7)

Guidance literature:

With sulfuric acid; for 0.5h;

DOI:10.1021/acs.inorgchem.5b01924

Reference yield: 4.0%

2,3,5,6-tetramethylbenzene-1-sulfonic acid (4681-78-1) → Hexamethylbenzene (87-85-4) + 2,4,5-trimethylbenzenesulfonic acid (3453-84-7) + 2,3,5-trimethylbenzene-1-sulfonic acid (111513-16-7) + 2,3,4,5-tetramethylbenzene-1-sulfonic acid (4681-79-2) + 1,2,3,5-tetramethylbenzene-4-sulfonic acid (40355-65-5) + 1,2,3,4,5-pentamethylbenzene-6-sulfonic acid (99861-57-1)

Guidance literature:

With sulfuric acid; In water; at 25 ℃; for 22.8h; Product distribution; also other reaction times, concentrations of H₂SO₄, temperatures and addendums;

DOI:10.1002/recl.19871060304

upstream raw materials:

1,2,4-Trimethylbenzene

2,3,5,6-tetramethylbenzene-1-sulfonic acid

sulfuric acid

2,4,5-trimethylbenzophenone

Downstream raw materials:

sulfuric acid

1-bromo-2,4,5-trimethylbenzene

5-sulfonyl-1,2,4-benzenetricarboxylic acid

1-ethyl-2,4,5-trimethylbenzene

Refernces

• 1、 Liu, Xue,Akerboom, Sebastiaan,De Jong, Mathijs,Mutikainen, Ilpo,Tanase, Stefania,Meijerink, Andries,Bouwman, Elisabeth. "Mixed-Lanthanoid Metal-Organic Framework for Ratiometric Cryogenic Temperature Sensing". . p. 11323 - 11329. Retrieved 2015.
• 2、 Koeberg-Telder, Ankie,Cerfontain, Hans. "Reactions of overcrowded polymethylbenzenedisulfonic acids in concentrated aqueous sulfuric acid; protiodesulfonation and intramolecular sulfonic anhydride formation". . p. 41 - 47. Retrieved 2007/10/02.