Benfuresate

Base Information

• Chemical Name: Benfuresate
• CAS No.: 68505-69-1
• Molecular Formula: C₁₂H₁₆O₄S
• Molecular Weight: 256.323
• European Community (EC) Number: 270-925-4
• UNII: 5E3V59Y698
• DSSTox Substance ID: DTXSID8058160
• Nikkaji Number: J21.562G
• Wikidata: Q22712784
• ChEMBL ID: CHEMBL2252194
• Mol file: 68505-69-1.mol

Synonyms:benfuresate

Chemical Property of Benfuresate

Chemical Property:

• Vapor Pressure: 7.82E-06mmHg at 25°C
• Melting Point: 30.1 °C
• Boiling Point: 386.5°Cat760mmHg
• Flash Point: 187.6°C
• PSA: 60.98000
• Density: 1.223g/cm³
• LogP: 3.16590
• Storage Temp.: 0-6°C
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 256.07693016
• Heavy Atom Count: 17
• Complexity: 369

Purity/Quality:

99% ^*data from raw suppliers

Benfuresate PESTANAL?, analytical standard ^*data from reagent suppliers

Safty Information:

• Statements: 52/53
• Safety Statements: 61

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCS(=O)(=O)OC1=CC2=C(C=C1)OCC2(C)C

Technology Process of Benfuresate

There total 2 articles about Benfuresate 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:

4-hydroxy-3-(2-hydroxy-1,1-dimethylethyl)phenyl ethanesulphonate (68505-33-9) → benfuresate (68505-69-1)

Guidance literature:

With thionyl chloride; In N-methyl-acetamide;

Reference yield:

→ benfuresate (68505-69-1)

Guidance literature:

upstream raw materials:

4-hydroxy-3-(2-hydroxy-1,1-dimethylethyl)phenyl ethanesulphonate