3-Isopropylbenzenesulfonyl chloride

Base Information

• Chemical Name: 3-Isopropylbenzenesulfonyl chloride
• CAS No.: 71530-58-0
• Molecular Formula: C9H11ClO2S
• Molecular Weight: 218.704
• Hs Code.: 2904909090
• European Community (EC) Number: 818-288-9
• DSSTox Substance ID: DTXSID10561839
• Wikidata: Q72485774
• Mol file: 71530-58-0.mol

Synonyms:71530-58-0;3-isopropylbenzenesulfonyl chloride;3-isopropylbenzene-1-sulfonyl chloride;3-propan-2-ylbenzenesulfonyl chloride;3-(PROPAN-2-YL)BENZENE-1-SULFONYL CHLORIDE;MFCD09730000;3-Isopropylbenzene-1-sulfonylchloride;SCHEMBL958495;DTXSID10561839;ZFVRVVPYKFLHAE-UHFFFAOYSA-N;AMY16096;WCA53058;3-Isopropyl benzenesulfonyl chloride;AKOS005257110;3-(1-methylethyl)benzenesulfonyl chloride;AS-33212;SY023000;3-(1-methylethyl)-benzenesulfonyl chloride;3-ISOPROPYL BENZENE SULFONYL CHLORIDE;CS-0154283;EN300-85930;A837232

Chemical Property of 3-Isopropylbenzenesulfonyl chloride

Chemical Property:

• Boiling Point: 290 °C at 760 mmHg
• Flash Point: 129.2 °C
• PSA: 42.52000
• Density: 1.241 g/cm³
• LogP: 3.81830
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 218.0168285
• Heavy Atom Count: 13
• Complexity: 253

Purity/Quality:

99%, ^*data from raw suppliers

3-Isopropylbenzene-1-sulfonylchloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Isopropylbenzenesulfonyl chloride

There total 1 articles about 3-Isopropylbenzenesulfonyl 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:

Isopropylbenzene (98-82-8) → 4-isopropylbenzenesulfonyl chloride (54997-90-9) + p-cumenesulfonic acid (16066-35-6) + cumenesulphonic acid (22033-07-4) + o-cumenesulfonyl chloride (61738-47-4) + m-cumenesulfonyl chloride (71530-58-0) + m-cumenesulfonic acid (22033-08-5)

Guidance literature:

With chlorosulfonic acid; at 75 ℃; for 1.5h; Product distribution; other temperature, other reagent/educt ratio, other reaction time;

Reference yield: 100.0%

m-cumenesulfonyl chloride (71530-58-0) + 2-iodo-4-(trifluoromethyl)aniline (163444-17-5) → N-[2-iodo-4-(trifluoromethyl)-phenyl]-3-(1-methylethyl)benzenesulfonamide (1272718-38-3)

Guidance literature:

3-isopropylbenzene-1-sulfonyl chloride; 2-iodo-4-(trifluoromethyl)aniline; With pyridine; at 20 ℃; for 21h;

With water; potassium hydroxide; In 1,4-dioxane; at 20 ℃; for 77h; Reflux;

With hydrogenchloride; In 1,4-dioxane; water; Cooling with ice;

Reference yield: 41.0%

methyl 6-[2-amino-5-(trifluoromethyl)phenyl]hex-5-ynoate (927963-32-4) + m-cumenesulfonyl chloride (71530-58-0) → 6-[2-(((3-(1-Methylethyl)phenyl)sulphonyl)amino]-5-(trifluoro-methyl)phenyl]-5-hexynoic acid, methyl ester (1203588-07-1)

Guidance literature:

With pyridine; at 20 ℃; for 15h;

upstream raw materials:

Isopropylbenzene

Downstream raw materials:

6-[2-(((3-(1-Methylethyl)phenyl)sulphonyl)amino]-5-(trifluoro-methyl)phenyl]-5-hexynoic acid, methyl ester

1-[[3-(1-Methylethyl)phenyl]sulphonyl]-5-(trifluoromethyl)-1H-indole-2-butanoic acid

1-[[3-(1-methylethyl)phenyl]sulphonyl]-5-(trifluoromethyl)-1H-indole-2-butanoic acid sodium salt

1-[[3-(1-methylethyl)phenyl]sulphonyl]-5-(trifluoromethyl)-1H-indole-2-butanoic acid piperazine salt

Refernces

• 1、 Krylov, E. N.,Khokhlova, S. G.. "NATHAN-BAKER EFFECTS IN THE HETEROGENEOUS SULFONATION OF ALKYLBENZENES". . p. 341 - 343. Retrieved 2007/10/02.