2,4,6-Triiodo-m-cresol

Base Information

• Chemical Name: 2,4,6-Triiodo-m-cresol
• CAS No.: 2109-12-8
• Molecular Formula: C7H5 I3 O
• Molecular Weight: 485.83
• Hs Code.: 2908199090
• European Community (EC) Number: 218-294-6
• UNII: K5AKR6ZJ97
• DSSTox Substance ID: DTXSID80175321
• Nikkaji Number: J298.699J
• Wikidata: Q83045626
• Mol file: 2109-12-8.mol

Synonyms:2,4,6-triiodo-3-methylphenol;2,4,6-Triiodo-m-cresol;2109-12-8;EINECS 218-294-6;K5AKR6ZJ97;m-Cresol, 2,4,6-triiodo-;SCHEMBL7929422;DTXSID80175321;Phenol, 2,4,6-triiodo-3-methyl-

Chemical Property of 2,4,6-Triiodo-m-cresol

Chemical Property:

• Vapor Pressure: 0.000101mmHg at 25°C
• Boiling Point: 328.2°C at 760 mmHg
• Flash Point: 152.3°C
• PSA: 20.23000
• Density: 2.851g/cm³
• LogP: 3.51440
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 485.7475
• Heavy Atom Count: 11
• Complexity: 142

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(C=C1I)I)O)I

Technology Process of 2,4,6-Triiodo-m-cresol

There total 9 articles about 2,4,6-Triiodo-m-cresol 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: 89.0%

3-methyl-phenol (108-39-4) → 2,4,6-triiodo-3-methyl-phenol (2109-12-8)

Guidance literature:

With benzyltriphenylphosphonium dichloroiodate; sodium hydrogencarbonate; In methanol; dichloromethane; at 20 ℃; for 3.33333h;

DOI:10.1002/hlca.201100198

Reference yield: 58.0%

3-methyl-phenol (108-39-4) → 4,6-diiodo-3-methyl-phenol (102154-03-0) + 2,4,6-triiodo-3-methyl-phenol (2109-12-8)

Guidance literature:

With [K(18-crown-6)]ICl₂; potassium carbonate; In acetonitrile; at 25 ℃; for 4h; regioselective reaction;

DOI:10.1039/c0ob00926a

Reference yield: 35.0%

3-methyl-phenol (108-39-4) → 2,4,6-triiodo-3-methyl-phenol (2109-12-8) + 6-iodo-3-methyl-phenol (35928-80-4) + 2,6-diiodo-3-methyl-phenol (60577-32-4)

Guidance literature:

With iodine; thallium(I) acetate; In dichloromethane; for 48h; Ambient temperature;

DOI:10.1071/c97051

upstream raw materials:

3-methyl-phenol

methanol

ammonia

water

Downstream raw materials:

(3-methyl-2,4,6-triiodophenyl)-2,2,3,4,4-pentafluoro-3,4-dibromo-butyrate

5--4-<2-(trimethylsilyl)eth-1-oxy>-2(5H)furanone

Refernces

• 1、 Imanieh, Hossein,Ghammamy, Shahriar,Nikje, Mir Mohammad Alavi,Hosseini, Farhang,Aghbolagh, Zahra Shokri,Fun, Hoong-Kun,Khavasi, Hamid Reza,Kia, Reza. "Synthesis, characterization, X-ray structural analysis, and iodination ability of benzyl(triphenyl)phosphonium dichloroiodate". experimental part. p. 2248 - 2255. Retrieved 2012/01/12.
• 2、 Gambie, Richard C.,Larsen, David S.,Rutledge, Peter S.,Woodgate, Paul D.. "Iodination of Thallium(I) salts of Phenols". . p. 767 - 769. Retrieved 2007/10/03.