4-Chloro-3-chlorosulfonylbenzoic acid

Base Information

• Chemical Name: 4-Chloro-3-chlorosulfonylbenzoic acid
• CAS No.: 2494-79-3
• Molecular Formula: C7H4Cl2O4S
• Molecular Weight: 255.078
• Hs Code.: 2916399090
• European Community (EC) Number: 219-667-6
• DSSTox Substance ID: DTXSID30179657
• Nikkaji Number: J68.162H
• Wikidata: Q83050185
• Mol file: 2494-79-3.mol

Synonyms:2494-79-3;4-chloro-3-chlorosulfonylbenzoic acid;4-chloro-3-(chlorosulfonyl)benzoic acid;Benzoic acid, 4-chloro-3-(chlorosulfonyl)-;4-chloro-3-chlorosulfonyl-benzoic acid;4-Chloro-3-(chlorosulphonyl)benzoic acid;MFCD00625723;EINECS 219-667-6;5-carboxy-2-chlorobenzenesulfonyl chloride;4-Chloro-3-(chlorosulfonyl)benzoicAcid;SCHEMBL396004;DTXSID30179657;benzyl4-aminoazepane-1-carboxylate;AMY30987;STL219911;3-chlorosulfonyl-4-chlorobenzoic acid;4-chloro-5-chlorosulfonylbenzoic acid;AKOS000115106;4-chloro-5-chlorosulfonyl benzoic acid;AB06583;CS-W014085;4-Chloro-3-(chlorosulfonyl) benzoic acid;AS-11446;SY110108;Benzoic acid,4-chloro-3-(chlorosulfonyl)-;FT-0600630;EN300-01716;A20622;4-Chloro-3-chlorosulfonylbenzoic acid, AldrichCPR;AT-419/40153188;4-Chloro-3-chlorosulfonyl-benzoic acid, AldrichCPR;W-107272;Z56794096

Chemical Property of 4-Chloro-3-chlorosulfonylbenzoic acid

Chemical Property:

• Vapor Pressure: 3.03E-08mmHg at 25°C
• Melting Point: 170-172 °C
• Refractive Index: 1.599
• Boiling Point: 432.4 °C at 760 mmHg
• PKA: 2.77±0.10(Predicted)
• Flash Point: 215.3 °C
• PSA: 79.82000
• Density: 1.694 g/cm³
• LogP: 3.04650
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Solubility.: DMSO (Slightly), Ethyl Acetate (Slightly)
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 253.9207352
• Heavy Atom Count: 14
• Complexity: 321

Purity/Quality:

99% ^*data from raw suppliers

4-Chloro-3-chlorosulfonylbenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-37/38-41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)S(=O)(=O)Cl)Cl
• Uses: An intermediate of Indapamide (I500100), as bactericide, disinfectant, and antiseptic.

Technology Process of 4-Chloro-3-chlorosulfonylbenzoic acid

There total 6 articles about 4-Chloro-3-chlorosulfonylbenzoic acid 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: 95.0%

para-chlorobenzoic acid (74-11-3) → 4-chloro-3-(chlorosulfonyl)benzoic acid (2494-79-3)

Guidance literature:

With chlorosulfonic acid; at 0 - 150 ℃;

DOI:10.1021/acs.jmedchem.9b01391

Reference yield: 92.0%

→ 4-chloro-3-(chlorosulfonyl)benzoic acid (2494-79-3)

Guidance literature:

Reference yield: 47.0%

Methyl 4-chlorobenzoate (1126-46-1) → 4-chloro-3-(chlorosulfonyl)benzoic acid (2494-79-3)

Guidance literature:

With chlorosulfonic acid; at 120 ℃; for 5h;

DOI:10.1016/j.ejmech.2020.112338

upstream raw materials:

4-chloro-benzoyl chloride

4-chlorotrichloromethylbenzene

para-chlorobenzoic acid

chlorosulfonic acid

Downstream raw materials:

4-chloro-3-cyclohexylsulfamoyl-benzoic acid

4-chloro-3-di-n-butylsulfamoylbenzoic acid

3-tert.-Butylsulfamoyl-4-chlorobenzoic acid

4-chloro-3-diethylsulfamoyl-benzoic acid

Refernces

• 1、 Erdmann, Frank,Günther, Stefan,Ghazy, Ehab,Hügle, Martin,Herp, Daniel,Jung, Manfred,Morales, Elizabeth R.,Robaa, Dina,Romier, Christophe,Schmidt, Matthias,Schmidtkunz, Karin,Sippl, Wolfgang,Zeyen, Patrik. "Design, synthesis, and biological evaluation of dual targeting inhibitors of histone deacetylase 6/8 and bromodomain BRPF1". supporting information. . Retrieved 2020/06/03.
• 2、 Angapelly, Srinivas,Angeli, Andrea,Khan, Arbaj Jabbar,Sri Ramya,Supuran, Claudiu T.,Arifuddin, Mohammed. "Synthesis and Biological Evaluation of 4-Sulfamoylphenyl/Sulfocoumarin Carboxamides as Selective Inhibitors of Carbonic Anhydrase Isoforms hCA II, IX, and XII". . p. 1165 - 1171. Retrieved 2018/05/30.