4-Chlorobenzenesulfonic acid

Base Information

• Chemical Name: 4-Chlorobenzenesulfonic acid
• CAS No.: 98-66-8
• Deprecated CAS: 1323618-70-7
• Molecular Formula: C6H5ClO3S
• Molecular Weight: 192.623
• Hs Code.: 29041000
• European Community (EC) Number: 202-690-0
• UNII: 5CN6B87IK2
• DSSTox Substance ID: DTXSID7044473
• Nikkaji Number: J30.579K
• Wikidata: Q27261838
• ChEMBL ID: CHEMBL1224628
• Mol file: 98-66-8.mol

Synonyms:4-CHLOROBENZENESULFONIC ACID;98-66-8;p-Chlorobenzenesulfonic acid;4-Chloro-benzenesulfonic acid;Benzenesulfonic acid, 4-chloro-;4-Chlorobenzenesulphonic acid;p-Chlorophenylsulfonic acid;Benzenesulfonic acid, p-chloro-;EINECS 202-690-0;BRN 2209486;UNII-5CN6B87IK2;4-chlorobenzene sulphonic acid;AI3-50012;5CN6B87IK2;4-Chloro Benzene Sulfonic Acid;4-Chlorobenzenesulfonic Acid Hydrate;CHEMBL1224628;DTXSID7044473;C6H5ClO3S;4-11-00-00107 (Beilstein Handbook Reference);closylate;4-Chlorobenzenesulfonicacid;4-CHLOROBENZENE SULFONIC ACID;4-chlorbenzensulfonsyre;p-chlorobenzene sulfonic acid;SCHEMBL26836;Benzenesulfonic acid, 4-chloro;C6-H5-Cl-O3-S;4-chlorobenzene-1-sulfonic acid;DTXCID5024473;Para-Chloro Benzene Sulphonic Acid;Tox21_302072;BBL034713;BDBM50325574;MFCD00065342;STL426755;AKOS002303176;benzene;hydrogen sulfite;hydrochloride;CAS-98-66-8;NCGC00255723-01;P-CHLOROBENZENESULFONIC ACID [MI];AC-17054;AM101771;LS-31809;NCI60_000700;VS-12644;CS-0016006;FT-0631511;D89278;A845891;4-Chlorobenzenesulfonic acid, technical grade, 90%;Q27261838;F3099-6892

Chemical Property of 4-Chlorobenzenesulfonic acid

Chemical Property:

• Appearance/Colour: grayish crystals
• Vapor Pressure: 0.00696mmHg at 25°C
• Melting Point: 102 °C
• Boiling Point: 258.6 °C at 760 mmHg
• PKA: -0.83±0.50(Predicted)
• Flash Point: 108oC
• PSA: 62.75000
• Density: 1.551 g/cm³
• LogP: 2.66750
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: very faint turbidity
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 191.9647929
• Heavy Atom Count: 11
• Complexity: 211

Purity/Quality:

99% ^*data from raw suppliers

4-Chlorobenzenesulfonic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34-22
• Safety Statements: 26-27-28-36/37/39-45-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1S(=O)(=O)O)Cl
• Uses: 4-Chlorobenzenesulfonic acid was employed as anion dopants for the matrix-assisted laser desorption/ionization-mass spectrometry (MALDI-MS) of neutral oligosaccharides.

Technology Process of 4-Chlorobenzenesulfonic acid

There total 116 articles about 4-Chlorobenzenesulfonic 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:

p-Nitrophenyl p-chlorobenzenesulphonate (26971-85-7) + 4-chlorobenzylamine (104-86-9) → 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + 4-chloro-benzenesulfonic acid (98-66-8) + N-(4-chlorobenzyl)-4-nitroaniline + 4-chloro-N-(4-chlorobenzyl)benzenesulfonamide

Guidance literature:

In acetonitrile; at 65 ℃; Kinetics;

DOI:10.1021/jo0161835

Reference yield:

p-Nitrophenyl p-chlorobenzenesulphonate (26971-85-7) + 4-methoxy-benzylamine (2393-23-9) → 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + 4-chloro-benzenesulfonic acid (98-66-8) + N-[(4-methoxyphenyl)methyl]-4-nitroaniline + 4-chloro-N-(4-methoxybenzyl)benzenesulfonamide (349397-05-3)

Guidance literature:

In acetonitrile; at 65 ℃; Kinetics;

DOI:10.1021/jo0161835

Reference yield:

p-Nitrophenyl p-chlorobenzenesulphonate (26971-85-7) + benzylamine (100-46-9) → 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + N-benzyl-4-nitroaniline (14309-92-3) + 4-chloro-benzenesulfonic acid (98-66-8) + N-benzyl-4-chlorobenzenesulfonamide (10504-90-2)

Guidance literature:

In acetonitrile; at 65 ℃; Kinetics;

DOI:10.1021/jo0161835

upstream raw materials:

4-sulfobenzenediazonium

4-chlorobenzenesulfonyl chloride

chlorobenzene

methanol

Downstream raw materials:

para-dichlorobenzene

p-hydoroxybenzenesulfonic acid

3-nitro-4-chlorobenzenesulfonic acid

5-chloro-benzene-1,3-disulfonic acid

Refernces

Dihalogentriphenylphosphoranes in Heterocyclic Synthesis; 15. A Simple One-Pot-Procedure for the Generation of Nitrilimines with the Aid of Dihalogentriphenylphosphoranes: 1,3-Dipolar Cycloadditions and 1,5-Electrocyclizations

10.1055/s-1987-28108

The study presents a simple one-pot procedure for generating nitrilimines from N-acyl hydrazines using a halogenating-dehydrohalogenating system comprising triphenylphosphane, hexachloroethane, and triethylamine, via dichlorotriphenylphosphoranes. The in situ generated diphenylnitrilimine undergoes 1,3-dipolar cycloadditions with various dipolarophiles like ethyl acrylate and norbornene, yielding cycloadducts such as pyrazolines and pyrazoles. Additionally, 1,5-electrocyclizations of conjugated nitrilimines linked to heterocycles with suitable double bonds produce complex multicondensed heterocyclic systems. This method is advantageous due to the easy access to starting materials, straightforward reaction steps, and avoidance of contact with allergenic and skin-irritating hydrazonyl halides.

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