3-(Chlorosulfonyl)benzoic acid

Base Information

• Chemical Name: 3-(Chlorosulfonyl)benzoic acid
• CAS No.: 4025-64-3
• Molecular Formula: C7H5ClO4S
• Molecular Weight: 220.633
• Hs Code.: 29163990
• European Community (EC) Number: 223-692-8
• NSC Number: 44616,23778
• UNII: 4RW5YD52LZ
• DSSTox Substance ID: DTXSID7063269
• Nikkaji Number: J217.836B
• Wikidata: Q72459469
• Mol file: 4025-64-3.mol

Synonyms:3-(Chlorosulfonyl)benzoic acid;4025-64-3;Benzoic acid, 3-(chlorosulfonyl)-;3-chlorosulfonylbenzoic acid;3-Carboxybenzenesulfonyl chloride;m-Chlorosulfonylbenzoic acid;3-Carboxyphenylsulfonyl chloride;3-Carboxylbenzenesulfonyl chloride;Benzoic acid, m-(chlorosulfonyl)-;3-(Chlorosulphonyl)benzoic acid;3-Chlorosulfonyl-benzoic acid;m-(Chlorosulfonyl)benzoic acid;3-(chlorosulfonyl) benzoic acid;EINECS 223-692-8;MFCD00024877;NSC 23778;NSC 44616;NSC-23778;NSC-44616;3-(Chlorosulfonyl)benzoicAcid;4RW5YD52LZ;3-chlorosulphonylbenzoic acid;SCHEMBL35030;3-chlorosulfonyl benzoic acid;m-chlorosulphonyl-benzoic acid;3-(chloro-sulfonyl)benzoic acid;3-Carboxylbenzenesulfonylchloride;DTXSID7063269;NSC23778;NSC44616;CK2211;STK386363;3-(Chlorosulfonyl)benzoic acid, 95%;AKOS000120997;CS-W014244;AS-15739;AM20060228;BB 0237908;C3466;FT-0613739;EN300-16995;A825014;W-106369;Z56855113

Chemical Property of 3-(Chlorosulfonyl)benzoic acid

Chemical Property:

• Appearance/Colour: white to light beige crystalline powder
• Vapor Pressure: 3.36E-07mmHg at 25°C
• Melting Point: 128-130 °C(lit.)
• Refractive Index: 1.588
• Boiling Point: 402.5 °C at 760 mmHg
• PKA: 3.00±0.10(Predicted)
• Flash Point: 197.2 °C
• PSA: 79.82000
• Density: 1.591 g/cm³
• LogP: 2.39310
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Sensitive.: Moisture Sensitive
• Solubility.: soluble in Methanol
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 219.9597075
• Heavy Atom Count: 13
• Complexity: 292

Purity/Quality:

99% ^*data from raw suppliers

3-(Chlorosulfonyl)benzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34-29-22
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(Chlorosulfonyl)benzoic acid

There total 11 articles about 3-(Chlorosulfonyl)benzoic 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: 97.0%

benzoic acid (65-85-0,8013-63-6) → 3-Carboxybenzenesulfonyl chloride (4025-64-3)

Guidance literature:

With chlorosulfonic acid; Reflux;

DOI:10.1021/acs.inorgchem.0c02969

Reference yield: 87.0%

chlorosulfonic acid (7790-94-5) + benzoic acid (65-85-0,8013-63-6) → 3-Carboxybenzenesulfonyl chloride (4025-64-3)

Guidance literature:

at 65 ℃; for 4h;

DOI:10.1016/j.ejmech.2014.02.003

Reference yield:

benzoyl chloride (98-88-4) → 3-Carboxybenzenesulfonyl chloride (4025-64-3)

Guidance literature:

With sulfur trioxide; at 130 ℃;

upstream raw materials:

3-sulfosalicylic acid

3-carboxybenzenediazonium chloride

benzoyl chloride

benzoic acid

Downstream raw materials:

3-[(phenylamino)sulfonyl]benzenecarboxylic acid

3-[(1-carboxy-3-methyl-butyl)-sulfamoyl]-benzoic acid

(3-carboxy-benzenesulfonyloxy)-phenyl-acetic acid

methyl 3-chlorosulfonylbenzoate

Refernces

• 1、 Nirogi, Ramakrishna V.S.,Badange, Rajesh Kumar,Kandukuri, Kiran Kumar,Khagga, Mukkanti. "Arylsulfonyl]-1H-indoles: Synthesis, SAR and biological evaluation as a novel class of 5-HT6 Receptor Antagonists". . p. 439 - 445. Retrieved 2015.
• 2、 Facchetti, Giorgio,Bucci, Raffaella,Fusè, Marco,Erba, Emanuela,Gandolfi, Raffaella,Pellegrino, Sara,Rimoldi, Isabella. "Alternative Strategy to Obtain Artificial Imine Reductase by Exploiting Vancomycin/D-Ala-D-Ala Interactions with an Iridium Metal Complex". supporting information. p. 2976 - 2982. Retrieved 2021/03/01.
• 3、 Singh, Sukhbir,Arora, Sandeep,Dhalio, Ervon,Sharma, Neelam,Arora, Kunal,Grewal, Ajmer Singh. "Design and synthesis of newer N-benzimidazol-2yl benzamide analogues as allosteric activators of human glucokinase". . p. 760 - 770. Retrieved 2021/01/20.