Pheniodol

Base Information

• Chemical Name: Pheniodol
• CAS No.: 577-91-3
• Molecular Formula: C₁₅H₁₂I₂O₃
• Molecular Weight: 494.067
• Hs Code.: 2918290000
• European Community (EC) Number: 209-417-4
• NSC Number: 404169,11854
• UNII: 060B6580LL
• DSSTox Substance ID: DTXSID6046131
• Nikkaji Number: J7.423C
• Wikidata: Q27236153
• NCI Thesaurus Code: C75626
• ChEMBL ID: CHEMBL83906
• Mol file: 577-91-3.mol

Synonyms:Biliselectan;2-Phenyl-3-(3,5-dijod-4-hydroxy-phenyl)-propionsaeure;Biliselktan;Jodobil;3-(4-Hydroxy-3,5-dijod-phenyl)-2-phenyl-propionsaeure;3-(4-Hydroxy-3,5-diiodo-phenyl)-2-phenyl-propanoic acid;Pheniodol;Biselectan;3-(4-hydroxy-3,5-diiodo-phenyl)-2-phenyl-propionic acid;Coletrast;Bilitrast;Biliognost;3-(3.5-Dijod-4-hydroxy-phenyl)-2-phenyl-propionsaeure;Benzenepropanoic acid, 4-hydroxy-3,5-diiodo-α-phenyl-;Iodoalphionic acid;Iodobil;

Chemical Property of Pheniodol

Chemical Property:

• Vapor Pressure: 1.76E-08mmHg at 25°C
• Melting Point: 164°C
• Boiling Point: 439°C at 760 mmHg
• PKA: 4.12±0.10(Predicted)
• Flash Point: 219.3°C
• PSA: 57.53000
• Density: 2.081g/cm³
• LogP: 4.01230
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 493.88759
• Heavy Atom Count: 20
• Complexity: 319

Purity/Quality:

95-99% ^*data from raw suppliers

3-(4-Hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(CC2=CC(=C(C(=C2)I)O)I)C(=O)O
• Therapeutic Function: Diagnostic aid (radiopaque medium)

Technology Process of Pheniodol

There total 7 articles about Pheniodol 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:

3-(4-hydroxyphenyl)-2-phenylpropanoic acid (89-23-6) → 3-(4-hydroxy-3,5-diiodo-phenyl)-2-phenyl-propionic acid (577-91-3,6011-49-0,6011-50-3)

Guidance literature:

With sodium hydroxide; water; iodine; weiteres Reagens: Kaliumjodid;

Reference yield:

3-(4-methoxyphenyl)-2-phenylacrylic acid (6968-77-0,19319-32-5,13938-24-4) → 3-(4-hydroxy-3,5-diiodo-phenyl)-2-phenyl-propionic acid (577-91-3,6011-49-0,6011-50-3)

Guidance literature:

Multi-step reaction with 3 steps

1: Raney nickel; aq.-ethanolic NaOH-solution / Hydrogenation

2: aqueous hydrobromic acid; acetic acid

3: iodine monochloride; acetic acid; aqueous hydrochloric acid

With hydrogenchloride; sodium hydroxide; hydrogen bromide; Iodine monochloride; nickel; acetic acid;

Reference yield:

3-(4-methoxyphenyl)-2-phenylpropionic acid (4314-68-5) → 3-(4-hydroxy-3,5-diiodo-phenyl)-2-phenyl-propionic acid (577-91-3,6011-49-0,6011-50-3)

Guidance literature:

Multi-step reaction with 2 steps

1: aqueous hydrobromic acid; acetic acid

2: iodine monochloride; acetic acid; aqueous hydrochloric acid

With hydrogenchloride; hydrogen bromide; Iodine monochloride; acetic acid;

upstream raw materials:

3-(4-hydroxyphenyl)-2-phenylpropanoic acid

3-(4-methoxyphenyl)-2-phenylacrylic acid

3-(4-methoxyphenyl)-2-phenylpropionic acid

(E)-3-(4-hydroxyphenyl)-2-phenylacrylic acid