2,4,5-Trimethylbenzene-1-sulfonyl fluoride

Base Information

• Chemical Name: 2,4,5-Trimethylbenzene-1-sulfonyl fluoride
• CAS No.: 445-09-0
• Molecular Formula: C9H11FO2S
• Molecular Weight: 202.25
• DSSTox Substance ID: DTXSID10577793
• Nikkaji Number: J666.864J
• Wikidata: Q82467889
• Mol file: 445-09-0.mol

Synonyms:2,4,5-Trimethylbenzene-1-sulfonyl fluoride;445-09-0;DTXSID10577793;EN300-1583558

Chemical Property of 2,4,5-Trimethylbenzene-1-sulfonyl fluoride

Chemical Property:

• Boiling Point: 272.1±39.0 °C(Predicted)
• PSA: 42.52000
• Density: 1.196±0.06 g/cm3(Predicted)
• LogP: 3.35080
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 202.04637893
• Heavy Atom Count: 13
• Complexity: 268

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,4,5-Trimethylbenzene-1-sulfonyl fluoride

There total 4 articles about 2,4,5-Trimethylbenzene-1-sulfonyl fluoride 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: 88.0%

Potassium; 2,4,5-trimethyl-benzenesulfonate → 2,4,5-trimethylbenzenesulfonyl fluoride (445-09-0)

Guidance literature:

With fluorosulphonic acid; for 1h; Ambient temperature;

Reference yield:

carbon monoxide (201230-82-2) + 1,2,4-Trimethylbenzene (95-63-6) → 2,4,5-trimethylbenzaldehyde (5779-72-6) + bis(2,4,5-trimethylphenyl) sulfone (23101-77-1) + 2,4,5-trimethylbenzenesulfonyl fluoride (445-09-0) + 2,3,6-trimethylphenyl 2',4',5'-trimethylphenyl sulfone (141223-25-8) + 3-Formyl-2,5,6-trimethylbenzenesulfonyl fluoride

Guidance literature:

With antimony pentafluoride; fluorosulphonic acid; at 0 ℃; for 1h; Product distribution; various SbF₅ concentrations;

DOI:10.1021/jo00117a041

Reference yield:

1,2,4-Trimethylbenzene (95-63-6) → bis(2,4,5-trimethylphenyl) sulfone (23101-77-1) + 2,4,5-trimethylbenzenesulfonyl fluoride (445-09-0) + 2,3,5-trimethylphenyl 2',4',5'-trimethylphenyl sulfone (141223-26-9) + 2,3,6-trimethylphenyl 2',4',5'-trimethylphenyl sulfone (141223-25-8)

Guidance literature:

With antimony pentafluoride; fluorosulphonic acid; at 0 ℃; for 1h; Yield given. Further byproducts given. Yields of byproduct given;

DOI:10.1021/jo00039a046

upstream raw materials:

1,2,4-Trimethylbenzene

carbon monoxide

fluorosulphonic acid

Downstream raw materials:

3-(2-Fluorosulfonyl-4,5-dimethyl-benzyl)-2,4,5-trimethyl-benzenesulfonyl fluoride

3-(4-Fluorosulfonyl-2,5-dimethyl-benzyl)-2,4,5-trimethyl-benzenesulfonyl fluoride

Refernces

• 1、 Tanaka, Mutsuo,Souma, Yoshie. "Sulfonation of Aromatic Compounds in HSO3F-SbF5". . p. 3738 - 3740. Retrieved 2007/10/02.