3-Cyanobenzenesulfonyl chloride

Base Information

• Chemical Name: 3-Cyanobenzenesulfonyl chloride
• CAS No.: 56542-67-7
• Molecular Formula: C7H4ClNO2S
• Molecular Weight: 201.633
• Hs Code.: 29269090
• European Community (EC) Number: 628-035-2
• DSSTox Substance ID: DTXSID00384236
• Nikkaji Number: J2.136.526B
• Wikidata: Q72457903
• Mol file: 56542-67-7.mol

Synonyms:3-Cyanobenzenesulfonyl chloride;56542-67-7;3-cyanobenzene-1-sulfonyl chloride;3-Cyanobenzene-1-sulfonylchloride;3-cyano-benzenesulfonyl chloride;Benzenesulfonyl chloride, 3-cyano-;3-cyanobenzenesulphonyl chloride;MFCD00203480;QUINOLINIUMDICHROMATE;SCHEMBL65861;3-cyanobenzenesulfonylchloride;3-cyanobenzene sulphonyl chloride;3-cyano benzene sulfonyl chloride;DTXSID00384236;BHNRGBRMCNHNQD-UHFFFAOYSA-N;3-Cyanobenzenesulfonic acid chloride;BBL100044;STL299678;3-Cyanobenzenesulfonyl chloride, 97%;AKOS001049426;CS-W008309;DS-1088;UPCMLD0ENAT5212534:001;AM20040730;C1812;FT-0615552;EN300-07643;A24464;3-Cyanobenzenesulfonylchlorid;3-Cyanobenzene-1-sul;Z56957481

Chemical Property of 3-Cyanobenzenesulfonyl chloride

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 49-53 °C(lit.)
• Refractive Index: 1.6
• Boiling Point: 326.749 °C at 760 mmHg
• Flash Point: 151.413 °C
• PSA: 66.31000
• Density: 1.535 g/cm³
• LogP: 2.56658
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Sensitive.: Moistute Sensitive
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 200.9651272
• Heavy Atom Count: 12
• Complexity: 297

Purity/Quality:

99% ^*data from raw suppliers

3-Cyanobenzenesulfonyl Chloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34-43-20/21/22
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)S(=O)(=O)Cl)C#N
• Uses: A benzenesulfonamide A benzenesulfonamide derivative as potential kinase inhibitors.

Technology Process of 3-Cyanobenzenesulfonyl chloride

There total 4 articles about 3-Cyanobenzenesulfonyl 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: 83.5%

m-cyanoaniline (2237-30-1) → 3-cyanobenzene sulfonyl chloride (56542-67-7)

Guidance literature:

m-cyanoaniline; With hydrogenchloride; sodium nitrite; In water; at -5 - 0 ℃;

With thionyl chloride; copper(l) chloride; In water; at -5 - 0 ℃;

Reference yield:

3-sulfamoylbenzoic acid (636-76-0) → 3-cyanobenzene sulfonyl chloride (56542-67-7)

Guidance literature:

With phosphorus pentachloride; at 190 ℃;

Reference yield:

3-Carboxybenzenesulfonyl chloride (4025-64-3) → 3-cyanobenzene sulfonyl chloride (56542-67-7)

Guidance literature:

Multi-step reaction with 2 steps

1: water; ammonia

2: phosphorus (V)-chloride / 190 °C

With phosphorus pentachloride; ammonia; water;

upstream raw materials:

3-sulfamoylbenzoic acid

m-cyanoaniline

3-Carboxybenzenesulfonyl chloride

Downstream raw materials:

3-cyanobenzenesulfonamide

N-benzyl-3-cyanobenzenesulfonamide

toluene-4-thiosulfonic acid S-[2-tert-butyl-4-(3-cyanobenzenesulfonylamino)-5-methyl-phenyl] ester

N-[4-(6-bromo-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3-cyanobenzenesulfonamide trifluoroacetate

Refernces

• 1、 -. "COMPOUNDS AND METHODS for the inhibition of HDAC". Paragraph 0335-0336. . Retrieved 2015/11/24.
• 2、 -. "Integrin expression inhibitors". . . Retrieved 2008/06/13.