Pentachlorophenyl benzenesulfonate

Base Information

• Chemical Name: Pentachlorophenyl benzenesulfonate
• CAS No.: 6912-20-5
• Molecular Formula: C12H5Cl5O3S
• Molecular Weight: 406.4963
• NSC Number: 77544
• DSSTox Substance ID: DTXSID90291723
• Wikidata: Q82029765
• Mol file: 6912-20-5.mol

Synonyms:6912-20-5;pentachlorophenyl benzenesulfonate;NSC77544;DTXSID90291723;NSC-77544

Chemical Property of Pentachlorophenyl benzenesulfonate

Chemical Property:

• Vapor Pressure: 3.19E-10mmHg at 25°C
• Boiling Point: 515.5°Cat760mmHg
• Flash Point: 265.5°C
• Density: 1.673g/cm³
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 405.837254
• Heavy Atom Count: 21
• Complexity: 432

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl

Technology Process of Pentachlorophenyl benzenesulfonate

There total 4 articles about Pentachlorophenyl benzenesulfonate 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:

Pentachlorophenol (87-86-5,67471-28-7) + benzenesulfonyl chloride (98-09-9) → benzenesulfonic acid pentachlorophenyl ester (6912-20-5)

Guidance literature:

DOI:10.1021/jo01095a645

Reference yield:

Pentachlorophenol (87-86-5,67471-28-7) → benzenesulfonic acid pentachlorophenyl ester (6912-20-5)

Guidance literature:

Multi-step reaction with 2 steps

1: CCl₄; AlCl₃; chlorine

2: methanol

With methanol; tetrachloromethane; aluminium trichloride; chlorine;

Reference yield:

2,2,3,4,5,6-hexachloro-cyclohexa-2,4-dien-1-one (21306-21-8) → benzenesulfonic acid pentachlorophenyl ester (6912-20-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 150 °C

2: methanol

With methanol;

upstream raw materials:

2,3,4,4,5,6-hexachlorocyclohexa-2,5-dien-1-one

sodium benzenesulfonate

Pentachlorophenol

benzenesulfonyl chloride