2,4-Dimethylbenzenesulfonic acid

Base Information

• Chemical Name: 2,4-Dimethylbenzenesulfonic acid
• CAS No.: 88-61-9
• Deprecated CAS: 124373-85-9
• Molecular Formula: C8H10O3S
• Molecular Weight: 186.232
• Hs Code.: 2904100000
• European Community (EC) Number: 201-843-9
• UNII: NMK3P488V0
• DSSTox Substance ID: DTXSID1047023
• Nikkaji Number: J4.294C
• ChEMBL ID: CHEMBL3305957
• Mol file: 88-61-9.mol

Synonyms:2,4-DIMETHYLBENZENESULFONIC ACID;88-61-9;2,4-Xylenesulfonic acid;m-Xylene-4-sulfonic acid;m-Xylenesulfonic acid;m-Xylene-4-sulphonic acid;Benzenesulfonic acid, 2,4-dimethyl-;2,4-Dimethyl-benzenesulfonic acid;EINECS 201-843-9;BRN 1949917;UNII-NMK3P488V0;NMK3P488V0;4-11-00-00500 (Beilstein Handbook Reference);M-Xylene-4-sulfonic Acid Hydrate;SCHEMBL26645;SXA-60;2,4-DimethylbenzenesulfonicAcid;CHEMBL3305957;DTXSID1047023;2,4-dimethylbenzene-1-sulfonic acid;MFCD00007483;AKOS006229887;AM101463;LS-162615;D0680;FT-0629042;FT-0655976;F71235;ETHYL2-[(1-FORMYL-2-NAPHTHYL)OXY]ACETATE;W-100398;Q27284956

Chemical Property of 2,4-Dimethylbenzenesulfonic acid

Chemical Property:

• Appearance/Colour: White powder or brown viscous liquid
• Melting Point: 58.0 to 64.0 °C
• Refractive Index: 1.553
• Boiling Point: 290.72°C (rough estimate)
• PKA: -0.36±0.50(Predicted)
• PSA: 62.75000
• Density: 1.286 g/cm³
• LogP: 2.63090
• Water Solubility.: almost transparency
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 186.03506535
• Heavy Atom Count: 12
• Complexity: 240

Purity/Quality:

99% ^*data from raw suppliers

2,4-XylenesulfonicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)S(=O)(=O)O)C

Technology Process of 2,4-Dimethylbenzenesulfonic acid

There total 18 articles about 2,4-Dimethylbenzenesulfonic 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: 99.0%

2,4-Dimethyl-1-benzolsulfonsaeure-trimethylsilylester (81292-90-2) → 2,4-dimethylbenzenesulfonic acid (88-61-9)

Guidance literature:

With hydrogenchloride; at 0 ℃; for 1h;

Reference yield: 88.0%

m-xylene (108-38-3,104809-90-7) → 2,4-dimethylbenzenesulfonic acid (88-61-9)

Guidance literature:

With sodium hydrogensulfite; pyridinium chlorochromate; In neat (no solvent); at 100 ℃; for 0.05h; under 1500.15 Torr; Reagent/catalyst; Microwave irradiation;

DOI:10.1080/10426507.2020.1782909

Reference yield: 87.0%

C14H10F5NO2S (902658-81-5) → 2,4-dimethylbenzenesulfonic acid (88-61-9)

Guidance literature:

With water; trifluoroacetic acid; at 110 ℃; for 24h;

DOI:10.1021/ja201708f

upstream raw materials:

2,4-dimethylbenzenesulfonic acid

m-xylene

2,4-dimethylbenzenesulfonyl chloride

2,4-Dimethyl-1-benzolsulfonsaeure-trimethylsilylester

Downstream raw materials:

2,4,5,6-tetrachloro-1,3-dimethylbenzene

5-Methylsalicylic acid

2,4-dimethylchlorobenzene

2,4-dimethyl-1,3,5-trinitrobenzene