5-Acetyl-2-methylbenzenesulfonyl chloride

Base Information

• Chemical Name: 5-Acetyl-2-methylbenzenesulfonyl chloride
• CAS No.: 73035-17-3
• Molecular Formula: C₉H₉ClO₃S
• Molecular Weight: 232.688
• DSSTox Substance ID: DTXSID20504575
• Nikkaji Number: J135.034J
• Wikidata: Q82359162
• Mol file: 73035-17-3.mol

Synonyms:73035-17-3;5-Acetyl-2-methylbenzene-1-sulfonyl chloride;5-Acetyl-2-methylbenzenesulfonyl chloride;SCHEMBL9548071;DTXSID20504575;FGIAPFAFWQPFOT-UHFFFAOYSA-N;AKOS009158469

Chemical Property of 5-Acetyl-2-methylbenzenesulfonyl chloride

Chemical Property:

• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 231.9960930
• Heavy Atom Count: 14
• Complexity: 317

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-Acetyl-2-methylbenzenesulfonyl chloride

There total 3 articles about 5-Acetyl-2-methylbenzenesulfonyl chloride 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: 87.4%

→ 5-acetyl-2-methylbenzene-1-sulfonyl chloride (73035-17-3)

Guidance literature:

Reference yield: 41.0%

1-(3-amino-4-methylphenyl)ethanone (17071-24-8) → 5-acetyl-2-methylbenzene-1-sulfonyl chloride (73035-17-3)

Guidance literature:

1-(3-amino-4-methylphenyl)ethanone; With hydrogenchloride; acetic acid; sodium nitrite; In water; at -10 - -5 ℃; for 0.75h;

With sulfur dioxide; copper(l) chloride; In water; at 10 ℃;

DOI:10.1021/jm501504k

Reference yield:

1-(4-methyl-3-nitro-phenyl)-ethanone (5333-27-7) → 5-acetyl-2-methylbenzene-1-sulfonyl chloride (73035-17-3)

Guidance literature:

Multi-step reaction with 2 steps

1.1: iron; ammonium chloride / water; ethanol / 1 h / 50 - 80 °C

2.1: hydrogenchloride; acetic acid; sodium nitrite / water / 0.75 h / -10 - -5 °C

2.2: 10 °C

With hydrogenchloride; iron; ammonium chloride; acetic acid; sodium nitrite; In ethanol; water;

DOI:10.1021/jm501504k

upstream raw materials:

1-(3-amino-4-methylphenyl)ethanone

1-(4-methyl-3-nitro-phenyl)-ethanone

Downstream raw materials:

5-{2-[2-(2-Ethoxy-phenoxy)-1-methyl-ethylamino]-1-hydroxy-ethyl}-2-methyl-benzenesulfonamide; hydrochloride

5-{1-Hydroxy-2-[2-(4-methoxy-phenoxy)-1-methyl-ethylamino]-ethyl}-2-methyl-benzenesulfonamide; hydrochloride

5-{1-Hydroxy-2-[2-(3-methoxy-phenoxy)-1-methyl-ethylamino]-ethyl}-2-methyl-benzenesulfonamide; hydrochloride

5-{1-Hydroxy-2-[3-(2-methoxyphenyl)-1-methylpropylamino]-ethyl}-2-methylbenzenesulfonamide hydrochloride

Refernces

• 1、 -. "Process for preparing N,N-dialkylaniline salt of 5-acetyl-2-alkylbenzene sulfonic acid". . . Retrieved 2008/06/13.