2-Chloro-4-fluoro-5-sulfamoylbenzoic acid

Base Information

• Chemical Name: 2-Chloro-4-fluoro-5-sulfamoylbenzoic acid
• CAS No.: 4793-24-2
• Molecular Formula: C7H5ClFNO4S
• Molecular Weight: 253.638
• Hs Code.: 2935009090
• European Community (EC) Number: 625-588-1
• DSSTox Substance ID: DTXSID20401136
• Wikidata: Q82204190
• Mol file: 4793-24-2.mol

Synonyms:2-Chloro-4-fluoro-5-sulfamoylbenzoic acid;4793-24-2;2-CHLORO-4-FLUORO-5-SULFAMOYLBENZOICACID;MFCD01321357;SCHEMBL330135;Benzoic acid, 5-(aminosulfonyl)-2-chloro-4-fluoro-;DTXSID20401136;DDGOQDDPEWYVRD-UHFFFAOYSA-N;AKOS000130881;BP-12753;DS-13089;SY316368;6-chloro-4-fluoro-3-sulfamoylbenzoic acid;CS-0161370;FT-0722273;C75279;EN300-270677;2-Chloro-4-fluoro-5-sulfamoylbenzoic acid, 96%

Chemical Property of 2-Chloro-4-fluoro-5-sulfamoylbenzoic acid

Chemical Property:

• Vapor Pressure: 1.23E-09mmHg at 25°C
• Melting Point: 245-248oC(lit.)
• Boiling Point: 470oC at 760mmHg
• PKA: 2.30±0.25(Predicted)
• Flash Point: 238.1oC
• PSA: 105.84000
• Density: 1.724 g/cm3
• LogP: 2.60580
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 252.9611847
• Heavy Atom Count: 15
• Complexity: 355

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Chloro-4-fluoro-5-sulfamoylbenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

Useful:

• Canonical SMILES: C1=C(C(=CC(=C1S(=O)(=O)N)F)Cl)C(=O)O
• Uses: 2-Chloro-4-fluoro-5-sulfamoylbenzoic Acid is used as a reagent in the synthesis of N-benzyl-N''-(4-piperidinyl)urea CCR5 antagonists as anti-HIV-1 agents.

Technology Process of 2-Chloro-4-fluoro-5-sulfamoylbenzoic acid

There total 2 articles about 2-Chloro-4-fluoro-5-sulfamoylbenzoic 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-4-fluoro-5-sulfamoylbenzoic acid (4793-24-2)

Guidance literature:

2-choro-4-fluorobenzoic acid; With chlorosulfonic acid; at 150 ℃; Inert atmosphere;

With ammonium hydroxide; In 1,4-dioxane; water; at 0 ℃;

DOI:10.1021/jm200279v

Reference yield:

→ 2-chloro-4-fluoro-5-sulfamoylbenzoic acid (4793-24-2)

Guidance literature:

2-Chloro-5-chlorosulfonyl-4-fluoro-benzoic acid, conc.aq.NH3;

Reference yield: 83.0%

hexan-1-amine (111-26-2) + 2-chloro-4-fluoro-5-sulfamoylbenzoic acid (4793-24-2) → 2-chloro-4-(hexylamino)-5-sulfamoylbenzoic acid

Guidance literature:

In toluene; at 100 ℃; for 1h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.1c00603

upstream raw materials:

2-choro-4-fluorobenzoic acid

Downstream raw materials:

4-(4-butyl-piperazin-1-yl)-2-chloro-5-sulfamoyl-benzoic acid

2-chloro-4-furfurylamino-5-sulfamoyl-benzoic acid

2-Chlor-4-benzylamino-5-sulfamoyl-benzoesaeure

4-chloro-2-fluoro-5-(hydroxymethyl)benzenesulfonamide

Refernces