4-(Chlorosulfonyl)phenyl pivalate

Base Information

• Chemical Name: 4-(Chlorosulfonyl)phenyl pivalate
• CAS No.: 150374-99-5
• Molecular Formula: C11H13ClO4S
• Molecular Weight: 276.741
• Hs Code.: 2915900090
• DSSTox Substance ID: DTXSID00451851
• Nikkaji Number: J1.649.598K
• Wikidata: Q72459517
• Mol file: 150374-99-5.mol

Synonyms:4-(CHLOROSULFONYL)PHENYL PIVALATE;150374-99-5;4-CHLOROSULFONYLPHENYLPIVALATE;(4-chlorosulfonylphenyl) 2,2-dimethylpropanoate;Propanoic acid, 2,2-dimethyl-, 4-(chlorosulfonyl)phenyl ester;p-pivaloyloxybenzenesulfonyl chloride;4-(Chlorosulfonyl)phenylpivalate;4-(chlorosulfonyl)phenyl 2,2-dimethylpropanoate;4-(Chlorosufonyl)phenylplvalate;SCHEMBL7219090;DTXSID00451851;BSRSTUAZWZWGRT-UHFFFAOYSA-N;MFCD08274725;RB3076;AKOS015920445;AM62680;CS-W022011;DS-14537;Pivalic acid 4-(chlorosulfonyl)phenyl ester;FT-0697728;A851884;Propanoic acid,2,2-dimethyl-,4-(chlorosulfonyl)phenyl ester

Chemical Property of 4-(Chlorosulfonyl)phenyl pivalate

Chemical Property:

• Melting Point: 83-87 °C
• Boiling Point: 355.642 °C at 760 mmHg
• Flash Point: 168.886 °C
• PSA: 68.82000
• Density: 1.298 g/cm³
• LogP: 3.64640
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 276.0223078
• Heavy Atom Count: 17
• Complexity: 369

Purity/Quality:

99% ^*data from raw suppliers

3-(4-(Chlorosulfonyl)phenyl)-2,2-dimethylpropanoate 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)Cl

Technology Process of 4-(Chlorosulfonyl)phenyl pivalate

There total 9 articles about 4-(Chlorosulfonyl)phenyl pivalate 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: 86.0%

p-pivaloyloxybenzenesulfonic acid sodium salt → p-pivaloyloxybenzenesulfonyl chloride (150374-99-5)

Guidance literature:

With thionyl chloride; In N,N-dimethyl-formamide; at 25 ℃; for 0.5h;

DOI:10.1016/S0968-0896(96)00216-7

Reference yield: 81.1%

pivaloyl chloride (3282-30-2) + sodium p-hydroxybenzenesulfonate (825-90-1) → p-pivaloyloxybenzenesulfonyl chloride (150374-99-5)

Guidance literature:

pivaloyl chloride; sodium p-hydroxybenzenesulfonate; With triethylamine; In dichloromethane; at 20 - 25 ℃; for 2.08333h;

With thionyl chloride; In N,N-dimethyl-formamide; at 20 - 25 ℃; for 2.25h;

Reference yield:

pivalic acid phenyl ester (4920-92-7) → p-pivaloyloxybenzenesulfonyl chloride (150374-99-5)

Guidance literature:

With chlorosulfonic acid; In acetonitrile; at 0 - 75 ℃; for 2.25h;

DOI:10.1016/j.bmc.2014.12.056

upstream raw materials:

pivaloyl chloride

sodium p-hydroxybenzenesulfonate

phenol

3,3-dimethylbutanoic acid chloride

Downstream raw materials:

2-{[4-(2,2-Dimethyl-propionyloxy)-benzenesulfonyl]-methyl-amino}-benzoic acid

Refernces

Synthesis of solid-phase bound sulfonate esters

10.1081/SCC-100105328

The research focuses on the synthesis of solid-phase bound sulfonate esters, which are crucial in combinatorial chemistry and drug discovery due to their ability to bind molecules to polymer supports and facilitate the cleavage of target compounds. The study aimed to develop new polymer-bound synthetic methodologies using sulfonate linkers, specifically targeting the sulfonylation of secondary alcohols. The researchers utilized p-pivaloyloxybenzenesulfonyl and methylsulfonyl residues as linkers to attach secondary alcohols to Wang resin and Merrifield resin, respectively. Key chemicals involved in the process included p-pivaloyloxybenzenesulfonyl chloride, pyridine, sodium methoxide, and diethyl azodicarboxylate (DEAD), among others. The conclusions drawn from the research demonstrated that sulfonyl linkers could be easily attached to secondary alcohols and polymer terminals, either through the Mitsunobu reaction with Wang resin or alkylation with lithiated mesyl esters and Merrifield resin, without leaving any free sulfonyl-acid group on the resin, which is advantageous when working with acid-sensitive reactants.

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