Pentamethylbenzenesulfonyl chloride

Base Information

• Chemical Name: Pentamethylbenzenesulfonyl chloride
• CAS No.: 52499-94-2
• Molecular Formula: C11H15ClO2S
• Molecular Weight: 246.758
• Hs Code.: 2904909090
• European Community (EC) Number: 257-968-4
• DSSTox Substance ID: DTXSID10200493
• Nikkaji Number: J267.340A
• Wikidata: Q83073626
• Mol file: 52499-94-2.mol

Synonyms:Pentamethylbenzenesulfonyl chloride;52499-94-2;2,3,4,5,6-pentamethylbenzene-1-sulfonyl chloride;2,3,4,5,6-Pentamethylbenzenesulfonyl chloride;Pentamethylbenzenesulphonyl chloride;pentamethylbenzene-1-sulfonyl chloride;2,3,4,5,6-pentamethylbenzene-1-sulphonyl chloride;EINECS 257-968-4;C11H15ClO2S;SCHEMBL816659;pentamethylphenylsulfonyl chloride;C11-H15-Cl-O2-S;DTXSID10200493;CCA49994;STR04761;MFCD00014722;Benzenesulfonyl chloride, pentamethyl-;AKOS000144943;Pentamethylbenzenesulfonyl chloride, 97%;FT-0640075;EN300-17729;F87482;2,3,4,5,6-pentamethylbenzene-1-sulfonylchloride;2,3,4,5,6-Pentamethylbenzenesulfonyl chloride #;A829117;Z57000538;F0001-1356

Chemical Property of Pentamethylbenzenesulfonyl chloride

Chemical Property:

• Vapor Pressure: 4.03E-05mmHg at 25°C
• Melting Point: 81-85 °C(lit.)
• Refractive Index: 1.524
• Boiling Point: 362.5 °C at 760 mmHg
• Flash Point: 173 °C
• PSA: 42.52000
• Density: 1.189 g/cm³
• LogP: 4.23690
• Storage Temp.: 2-8°C
• Sensitive.: Moisture Sensitive
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 246.0481286
• Heavy Atom Count: 15
• Complexity: 304

Purity/Quality:

97% ^*data from raw suppliers

2,3,4,5,6-Pentamethylbenzene-1-sulfonyl chloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C(=C(C(=C1C)C)S(=O)(=O)Cl)C)C
• Uses: Pentamethylbenzenesulfonyl chloride is used as a reactant in the preparation of benzosultam derivatives via chlorosulfonylation of benzene derivatives followed by azide substitution and cobalt-porphyrin-catalyzed amination/cyclization.

Technology Process of Pentamethylbenzenesulfonyl chloride

There total 3 articles about Pentamethylbenzenesulfonyl 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: 93.5%

pentamethylbenzene, (700-12-9) → 2,3,4,5,6-pentamethylbenzenesulfonyl chloride (52499-94-2)

Guidance literature:

With chlorosulfonic acid; In dichloromethane; at -10 - -5 ℃;

Reference yield:

→ 2,3,4,5,6-pentamethylbenzenesulfonyl chloride (52499-94-2)

Guidance literature:

DOI:10.1021/ja01292a001

Reference yield:

→ 2,3,4,5,6-pentamethylbenzenesulfonyl chloride (52499-94-2)

Guidance literature:

aus Pentamethylbenzol, Chlorsulfonsaeure;

DOI:10.1021/jo01330a009

upstream raw materials:

pentamethylbenzene,

Downstream raw materials:

cyclopropylcarbinyl pentamethylbenzenesulfonate

C₂₄H₃₃N₃O₂S

C₂₉H₂₉N₃O₂S

C₂₅H₂₇N₃O₂S