2,4,6-Trimethylbenzenesulfonamide

Base Information

• Chemical Name: 2,4,6-Trimethylbenzenesulfonamide
• CAS No.: 4543-58-2
• Molecular Formula: C9H13NO2S
• Molecular Weight: 199.274
• Hs Code.: 2935009090
• NSC Number: 87569
• DSSTox Substance ID: DTXSID50293162
• Nikkaji Number: J1.848.371H
• Wikidata: Q27460114
• Mol file: 4543-58-2.mol

Synonyms:2,4,6-trimethylbenzenesulfonamide;4543-58-2;2,4,6-Trimethylbenzenesulphonamide;2,4,6-trimethylbenzene-1-sulfonamide;BENZENESULFONAMIDE, 2,4,6-TRIMETHYL- (9CI);NSC 87569;F1A;NSC87569;2-Mesitylenesulfonamide;Cambridge id 5103994;CBDivE_002201;SCHEMBL113366;2,4,6-trimethylbenzenesulfamide;DTXSID50293162;2,4,6-trimethyl-benzenesulfonamide;MFCD00463245;NSC-87569;STK410910;AKOS000146938;PS-3666;CS-0186497;FT-0693068;A22290;D94822;EN300-270528;Q27460114;Z45415571;F0808-2044

Chemical Property of 2,4,6-Trimethylbenzenesulfonamide

Chemical Property:

• Vapor Pressure: 4.13E-05mmHg at 25°C
• Melting Point: 141.5-142.5 °C
• Boiling Point: 351.4°Cat760mmHg
• PKA: 10.39±0.60(Predicted)
• Flash Point: 166.3°C
• PSA: 68.54000
• Density: 1.191g/cm³
• LogP: 3.04030
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 199.06669983
• Heavy Atom Count: 13
• Complexity: 256

Purity/Quality:

99% ^*data from raw suppliers

2,4,6-Trimethylbenzenesulfonamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,4,6-Trimethylbenzenesulfonamide

There total 12 articles about 2,4,6-Trimethylbenzenesulfonamide 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-mesitylenesulphonyl chloride (773-64-8) → 2,4,6-trimethylbenzenesulfonamide (4543-58-2)

Guidance literature:

With ammonium hydroxide; In chloroform; at 20 ℃; for 2h;

DOI:10.1002/anie.200461338

Reference yield: 95.0%

1-(mesityl sulfonyl)pyrrolidine-2,5-dione → 2,4,6-trimethylbenzenesulfonamide (4543-58-2)

Guidance literature:

With allyl bromide; In ethanolamine; at 80 ℃; for 8h; Sealed tube;

DOI:10.1021/acs.orglett.1c03541

Reference yield: 94.0%

N-(tert-butyl)-2,4,6-trimethylbenzenesulfonamide (161452-12-6) → 2,4,6-trimethylbenzenesulfonamide (4543-58-2)

Guidance literature:

With scandium tris(trifluoromethanesulfonate); In nitromethane; at 50 ℃; for 7h;

DOI:10.1081/SCC-200048949

upstream raw materials:

aniline

1-mesitylenesulfonyl-4-nitroimidazole

2-mesitylenesulphonyl chloride

N-(tert-butyl)-2,4,6-trimethylbenzenesulfonamide

Downstream raw materials:

N-butyl-N'-(2,4,6-trimethyl-benzenesulfonyl)-urea

2,4,6-trimethyl-benzenesulfonic acid-[bis-(2-cyano-ethyl)-amide]

2,4,6-Me₃C₆H₂-SO₂NSO

3-sulfamoyl-2,4,6-trimethylaniline

Refernces

• 1、 Pallesen, Jakob S.,Narayanan, Dilip,Tran, Kim T.,Solbak, Sara M. ?.,Marseglia, Giuseppe,S?rensen, Louis M. E.,H?j, Lars J.,Munafò, Federico,Carmona, Rosa M. C.,Garcia, Anthony D.,Desu, Haritha L.,Brambilla, Roberta,Johansen, Tommy N.,Popowicz, Grzegorz M.,Sattler, Michael,Gajhede, Michael,Bach, Anders. "Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds". supporting information. p. 4623 - 4661. Retrieved 2021/05/07.
• 2、 Govindan, Karthick,Chen, Nian-Qi,Chuang, Yu-Wei,Lin, Wei-Yu. "Unlocking Amides through Selective C–N Bond Cleavage: Allyl Bromide-Mediated Divergent Synthesis of Nitrogen-Containing Functional Groups". . p. 9419 - 9424. Retrieved 2021/11/30.