2-Chloro-5-chlorosulfonyl-4-fluorobenzoic acid

Base Information

• Chemical Name: 2-Chloro-5-chlorosulfonyl-4-fluorobenzoic acid
• CAS No.: 264927-50-6
• Molecular Formula: C7H3 Cl2 F O4 S
• Molecular Weight: 273.069
• Hs Code.: 2916399090
• European Community (EC) Number: 685-901-2
• DSSTox Substance ID: DTXSID40404386
• Wikidata: Q82208557
• Mol file: 264927-50-6.mol

Synonyms:2-Chloro-5-chlorosulfonyl-4-fluorobenzoic acid;264927-50-6;2-chloro-5-(chlorosulfonyl)-4-fluorobenzoic acid;Benzoic acid, 2-chloro-5-(chlorosulfonyl)-4-fluoro-;MFCD01321365;SCHEMBL397474;DTXSID40404386;QOPIIRYHSQOQRN-UHFFFAOYSA-N;STR05354;AKOS000122270;2-Chloro-5-chlorosulfonyl-4-fluorobenzo&;CS-0054198;FT-0682706;EN300-01843;P19118;2-chloro-5-(chlorosulfonyl)-4-fluorobenzoicacid;2-Chloro-4-fluoro-5-(chlorosulfonyl)benzoic acid;J-016450;2-Chloro-5-chlorosulfonyl-4-fluorobenzoic acid, 98%

Chemical Property of 2-Chloro-5-chlorosulfonyl-4-fluorobenzoic acid

Chemical Property:

• Vapor Pressure: 1.45E-06mmHg at 25°C
• Melting Point: 145-148 °C(lit.)
• Refractive Index: 1.581
• Boiling Point: 383.5°C at 760 mmHg
• PKA: 1.59±0.25(Predicted)
• Flash Point: 185.7°C
• PSA: 79.82000
• Density: 1.764g/cm³
• LogP: 3.18560
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 271.9113133
• Heavy Atom Count: 15
• Complexity: 353

Purity/Quality:

99% ^*data from raw suppliers

2-Chloro-5-chlorosulfonyl-4-fluorobenzoic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-27-36/37/39-45-25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C(=CC(=C1S(=O)(=O)Cl)F)Cl)C(=O)O

Technology Process of 2-Chloro-5-chlorosulfonyl-4-fluorobenzoic acid

There total 1 articles about 2-Chloro-5-chlorosulfonyl-4-fluorobenzoic 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:

2-choro-4-fluorobenzoic acid (2252-51-9) → 2-chloro-5-(chlorosulfonyl)-4-fluorobenzoic acid (264927-50-6)

Guidance literature:

With chlorosulfonic acid; at 140 ℃; for 6h;

DOI:10.1021/jm960768n

Reference yield: 41.0%

2-chloro-5-(chlorosulfonyl)-4-fluorobenzoic acid (264927-50-6) + dimethyl amine (124-40-3) → 2-chloro-5-(N,N-dimethylsulfamoyl)-4-fluorobenzoic acid

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 0 - 20 ℃; for 30h;

DOI:10.1021/acs.jmedchem.1c00603

Reference yield:

2-chloro-5-(chlorosulfonyl)-4-fluorobenzoic acid (264927-50-6) → 2-chloro-5-( chlorosulfonyl)-4-fluorobenzoyl chloride (866763-17-9)

Guidance literature:

With thionyl chloride; In dichloromethane; N,N-dimethyl-formamide; for 7h; Reflux; Inert atmosphere;

DOI:10.1039/b912025d

upstream raw materials:

2-choro-4-fluorobenzoic acid

Downstream raw materials:

2-Chloro-4-fluoro-5-sulfino-benzoic acid

2-Chloro-4-fluoro-5-methanesulfonyl-benzoic acid methyl ester

2-Chloro-4-fluoro-5-methanesulfonyl-benzoic acid

2-Chloro-5-methanesulfonyl-4-methoxy-benzoic acid

Refernces