4-(n-Butoxy)benzenesulfonyl chloride

Base Information

• Chemical Name: 4-(n-Butoxy)benzenesulfonyl chloride
• CAS No.: 1138-56-3
• Molecular Formula: C10H13ClO3S
• Molecular Weight: 248.73
• Hs Code.: 2909309090
• European Community (EC) Number: 601-287-0
• DSSTox Substance ID: DTXSID20333766
• Wikidata: Q72513912
• Mol file: 1138-56-3.mol

Synonyms:4-(n-Butoxy)benzenesulfonyl chloride;1138-56-3;4-Butoxybenzenesulfonyl chloride;4-butoxybenzene-1-sulfonyl chloride;Benzenesulfonyl chloride, 4-butoxy-;4-(N-butoxy)benzenesulphonyl chloride;4-n-butoxybenzenesulfonyl chloride;SCHEMBL232895;4-butoxybezenesulfonyl chloride;4-butoxyphenylsulfonyl chloride;4-n-butoxybenzenesulfonylchloride;4-butoxy-benzenesulfonyl chloride;4-butoxylphenyl sulfonyl chloride;Benzenesulfonylchloride,4-butoxy-;DTXSID20333766;4-Butoxybenzenesulfonyl chloride #;BAA13856;MFCD00052344;4-(n-butoxy)-benzenesulfonyl chloride;AKOS000157095;B2587;CS-0181849;FT-0616831;D95235;EN300-160046

Chemical Property of 4-(n-Butoxy)benzenesulfonyl chloride

Chemical Property:

• Vapor Pressure: 7.05E-05mmHg at 25°C
• Melting Point: 19 °C
• Refractive Index: 1.5420
• Boiling Point: 353.974 °C at 760 mmHg
• Flash Point: 167.877 °C
• PSA: 51.75000
• Density: 1.246 g/cm³
• LogP: 3.87380
• Sensitive.: Moisture Sensitive
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 248.0273931
• Heavy Atom Count: 15
• Complexity: 263

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-(N-Butoxy)benzenesulfonylChloride ^*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

Useful:

• Canonical SMILES: CCCCOC1=CC=C(C=C1)S(=O)(=O)Cl
• Uses: 4-Butoxybenzenesulfonyl Chloride is used to study the structure-activity relationships to identify affinity probes in bis-aryl sulfonamides that prolong immune stimuli.

Technology Process of 4-(n-Butoxy)benzenesulfonyl chloride

There total 8 articles about 4-(n-Butoxy)benzenesulfonyl 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: 61.33%

sodium 4-butoxybenzenesulfonate (352209-87-1) → 4-butoxybenzene-sulfonyl chloride (1138-56-3)

Guidance literature:

With thionyl chloride; N,N-dimethyl-formamide; In dichloromethane; for 4h; Reflux;

DOI:10.1016/j.bmc.2013.08.041

Reference yield: 54.0%

chlorosulfonic acid (7790-94-5) + n-butyl phenyl ether (1126-79-0) → 4-butoxybenzene-sulfonyl chloride (1138-56-3)

Guidance literature:

In dichloromethane; for 2h;

DOI:10.1016/j.bmc.2015.09.024

Reference yield: 46.0%

n-butyl phenyl ether (1126-79-0) → 4-butoxybenzene-sulfonyl chloride (1138-56-3)

Guidance literature:

With chlorosulfonic acid; In dichloromethane;

upstream raw materials:

n-butyl phenyl ether

sodium phenoxide

sodium 4-butoxybenzenesulfonate

sodium p-hydroxybenzenesulfonate

Downstream raw materials:

(2R,4S)-1-(4-Butoxy-benzenesulfonyl)-4-(1,1-dioxo-1λ⁶-isothiazolidin-2-yl)-pyrrolidine-2-carboxylic acid methyl ester

N-(2-(1H-indol-3-yl)ethyl)-4-butoxybenzenesulfonamide

Refernces

• 1、 Chan, Michael,Lao, Fitzgerald S.,Chu, Paul J.,Shpigelman, Jonathan,Yao, Shiyin,Nan, Jason,Sato-Kaneko, Fumi,Li, Vicky,Hayashi, Tomoko,Corr, Maripat,Carson, Dennis A.,Cottam, Howard B.,Shukla, Nikunj M.. "Structure-Activity Relationship Studies to Identify Affinity Probes in Bis-aryl Sulfonamides That Prolong Immune Stimuli". supporting information. p. 9521 - 9540. Retrieved 2019/11/11.
• 2、 -. "N-[4-(alkoxyl)-benzenesulfonyl]-5-aryl-oxazole-2-thioketone neuraminidase inhibitor". Paragraph 0033; 0038. . Retrieved 2017/09/01.