Phenobutiodil

Base Information

• Chemical Name: Phenobutiodil
• CAS No.: 554-24-5
• Molecular Formula: C10H9 I3 O3
• Molecular Weight: 557.893
• Hs Code.: 2918990090
• European Community (EC) Number: 209-065-1
• UNII: 67F5J7GUUR
• DSSTox Substance ID: DTXSID80862188
• Nikkaji Number: J6.461K
• NCI Thesaurus Code: C166909
• ChEMBL ID: CHEMBL2104664
• Mol file: 554-24-5.mol

Synonyms:phenobutiodil

Chemical Property of Phenobutiodil

Chemical Property:

• Vapor Pressure: 5.05E-12mmHg at 25°C
• Melting Point: 124-125°
• Boiling Point: 529.1°Cat760mmHg
• Flash Point: 273.8°C
• PSA: 46.53000
• Density: 2.488g/cm³
• LogP: 3.74240
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 557.7686
• Heavy Atom Count: 16
• Complexity: 238

Purity/Quality:

99% ^*data from raw suppliers

PHENOBUTIODIL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C(=O)O)OC1=C(C=C(C=C1I)I)I

Technology Process of Phenobutiodil

There total 3 articles about Phenobutiodil 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:

phenol (108-95-2,27073-41-2) → 2-(2,4,6-triiodo-phenoxy)-butyric acid (554-24-5)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium-compound of N-chloro-toluene-4-sulfonamide; methanol; iodine

2: potassium carbonate; acetone / Erwaermen des Reaktionsprodukts mit Alkalilauge

With methanol; iodine; chloroamine-T; potassium carbonate; acetone;

DOI:10.1002/ardp.19592921102

Reference yield:

Methyl 2-bromobutyrate (3196-15-4,69043-96-5) + 2,4,6-Triiodophenol (609-23-4,72100-00-6) → 2-(2,4,6-triiodo-phenoxy)-butyric acid (554-24-5)

Guidance literature:

With potassium carbonate; acetone; Erwaermen des Reaktionsprodukts mit Alkalilauge;

DOI:10.1002/ardp.19592921102

Reference yield:

2,4,6-Triiodophenol (609-23-4,72100-00-6) + 2-bromobutyric acid ethyl ester (533-68-6) → 2-(2,4,6-triiodo-phenoxy)-butyric acid (554-24-5)

Guidance literature:

With ethanol; sodium ethanolate; Erwaermen des Reaktionsprodukts mit wss.-aethanol. Natriumlauge;

upstream raw materials:

Methyl 2-bromobutyrate

2,4,6-Triiodophenol

2-bromobutyric acid ethyl ester

phenol