40707-29-7

Basic information

• Product Name: pentachlorobenzenesulfonic acid
• CAS NO: 40707-29-7
• Molecular Formula: C₆HCl₅O₃S
• Molecular Weight: 330.4003
• Mol File: 40707-29-7.mol
• Article Data: 1

Chemical Properties

• Density: 1.921g/cm³
• Refractive Index: 1.63
• CAS DataBase Reference: pentachlorobenzenesulfonic acid(CAS DataBase Reference)
• NIST Chemistry Reference: pentachlorobenzenesulfonic acid(40707-29-7)
• EPA Substance Registry System: pentachlorobenzenesulfonic acid(40707-29-7)

Safety Data

• Hazardous Substances Data: 40707-29-7(Hazardous Substances Data)

Upstream product

• 608-93-5 pentachlorobenzene 
• 527-20-8 2,3,4,5,6-pentachloroaniline 
• 117552-50-8 S-pentachlorophenyl dimethylthiocarbamate 
• 87-86-5 Pentachlorophenol 
• 39206-48-9 pentachlorobenzenesulfonic anhydride 

Downstream Products

• 60774-98-3 2,3,4,5,6-Pentachloro-N-(4-methoxy-phenyl)-benzenesulfonamide 
• 19815-91-9 bis(pentachlorophenyl)sulphur 
• 60774-99-4 4-pentachlorobenzenesulfonyl-morpholine 
• 117552-52-0 pentachlorobenzenesulfonyl pentachloroanilide 
• 39206-48-9 pentachlorobenzenesulfonic anhydride 
• 26120-85-4 pentachlorobenzenesulfonyl chloride 

Relevant articles and documents

UPDATING OF PENTACHLOROBENZENESULFONIC ACID

The sulfonations of pentachlorobenzene (1) with 25percent oleum at 40 deg C or 140 deg C, or with 65percent oleum at 40 deg C give always excellent yields of pentachlorobenzenesulfonic anhydride (2).However, pentachlorobenzenesulfonic acid (3) is obtained when the working up of the reaction mixture is not mild enough to avoid the hydrolysis of the anhydride 2.Acid 3 is also synthesized starting from pentachlorophenol (4) via O-pentachlorophenyl dimethylthiocarbamate (6), its isomerization to S-pentachlorophenyl dimethylthiocarbamate (7) and final oxidation to 3.Pentachlorobenzenesulfonyl chloride (8) and anhydride (2) are also obtained from acid 3.Anhydride 2 reacts at 200 deg C with phenol 4 or pentachloroaniline (10) giving pentachlorophenyl pentachlorobenzenesulfonate (9), or a mixture of pentachlorobenzenesulfonyl pentachloroanilide (11) and pentachloroanilinium pentachlorobenzenesulfonate (12), respectively.Sulfonamide 11 can be obtained in two polymorphic forms and an ethyl ether solvate, for which interesting spectral and thermal differences are observed.