4-bromo-3-chlorosulfonyl-benzoic Acid

Base Information

• Chemical Name: 4-bromo-3-chlorosulfonyl-benzoic Acid
• CAS No.: 50803-23-1
• Molecular Formula: C7H4BrClO4S
• Molecular Weight: 299.529
• Hs Code.: 2916399090
• European Community (EC) Number: 831-068-7
• DSSTox Substance ID: DTXSID90395750
• Wikidata: Q82196001
• Mol file: 50803-23-1.mol

Synonyms:50803-23-1;4-bromo-3-chlorosulfonyl-benzoic Acid;4-bromo-3-(chlorosulfonyl)benzoic acid;4-bromo-3-chlorosulfonylbenzoic acid;SCHEMBL980562;DTXSID90395750;MDITWYHGSGANSP-UHFFFAOYSA-N;MFCD00625719;4-bromo-3-(chlorosulfonyl)benzoicacid;AKOS000122281;AT13531;FS-4440;CS-0213035;EN300-01845;A871453;J-514697;Z57008915

Chemical Property of 4-bromo-3-chlorosulfonyl-benzoic Acid

Chemical Property:

• Vapor Pressure: 1.44E-08mmHg at 25°C
• Melting Point: 203-205 °C
• Refractive Index: 1.62
• Boiling Point: 441.4°C at 760 mmHg
• PKA: 2.77±0.10(Predicted)
• Flash Point: 220.7°C
• PSA: 79.82000
• Density: 1.934g/cm³
• LogP: 3.15560
• Storage Temp.: 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 297.87022
• Heavy Atom Count: 14
• Complexity: 323

Purity/Quality:

97% ^*data from raw suppliers

4-Bromo-3-chlorosulfonyl-benzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)S(=O)(=O)Cl)Br

Technology Process of 4-bromo-3-chlorosulfonyl-benzoic Acid

There total 4 articles about 4-bromo-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%

4-Bromobenzoic acid (586-76-5) → 4-bromo-3-(chlorosulfonyl)benzoic acid (50803-23-1)

Guidance literature:

With chlorosulfonic acid; at 80 - 120 ℃; for 12 - 24h;

Reference yield: 70.0%

4-chlorobenzoyl chloride (586-75-4) → 4-bromo-3-(chlorosulfonyl)benzoic acid (50803-23-1)

Guidance literature:

With chlorosulfonic acid; at 140 ℃; for 4h;

DOI:10.1021/jm049141s

Reference yield:

→ 4-bromo-3-(chlorosulfonyl)benzoic acid (50803-23-1)

Guidance literature:

With phosphorus pentachloride; man giesst das Produkt in Wasser und waescht das niederfallende Oel mit Wasser, wobei es bald erstarrt; zerreibt man jetzt die Masse mit trocknem Aether, so bleibt eine Masse zurueck, die man aus warmem Aether umkrystallisiert;

upstream raw materials:

4-Bromobenzoic acid

4-chlorobenzoyl chloride

Downstream raw materials:

4-bromo-3-(2,3-dihydro-1H-indol-1-ylsulfonyl)benzoic acid

4-bromo-3-mercaptobenzoic acid

C₁₁H₁₂BrNO₄S

C₁₉H₂₀BrNO₄S