2-Iodo-4,5-dimethylphenol

Base Information

• Chemical Name: 2-Iodo-4,5-dimethylphenol
• CAS No.: 106362-66-7
• Molecular Formula: C8H9IO
• Molecular Weight: 248.063
• Hs Code.: 2908199090
• DSSTox Substance ID: DTXSID80545545
• Wikidata: Q82423074
• Mol file: 106362-66-7.mol

Synonyms:2-iodo-4,5-dimethylphenol;106362-66-7;4,5-DIMETHYL-2-IODOPHENOL;Phenol,2-iodo-4,5-dimethyl-;6-iodo-3,4-dimethylphenol;SCHEMBL3892350;DTXSID80545545;QMBMPXRWVSHTCN-UHFFFAOYSA-N

Chemical Property of 2-Iodo-4,5-dimethylphenol

Chemical Property:

• Boiling Point: 233.8 °C at 760 mmHg
• Flash Point: 95.2 °C
• PSA: 20.23000
• Density: 1.74 g/cm³
• LogP: 2.61360
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 247.96981
• Heavy Atom Count: 10
• Complexity: 116

Purity/Quality:

99% ^*data from raw suppliers

4,5-DIMETHYL-2-IODOPHENOL 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1C)I)O

Technology Process of 2-Iodo-4,5-dimethylphenol

There total 4 articles about 2-Iodo-4,5-dimethylphenol 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: 80.0%

3,4-Dimethylphenol (95-65-8) → 6-iodo-3,4-dimethyl-phenol (106362-66-7)

Guidance literature:

3,4-Dimethylphenol; With ammonium iodide; In methanol; at 0 ℃; for 0.0333333h;

With potassium phosphate; In methanol; for 0.0833333h;

DOI:10.1021/acs.joc.9b00161

Reference yield:

1-Iodo-2-methoxymethoxy-4,5-dimethyl-benzene → 6-iodo-3,4-dimethyl-phenol (106362-66-7)

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; methanol; for 22h; Yield given; Ambient temperature;

Reference yield:

4-Methoxymethoxy-1,2-dimethyl-benzene (111726-44-4) → 6-iodo-3,4-dimethyl-phenol (106362-66-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) ether, hexane, 0 deg C, 1 h, 2.) ether, hexane, THF, from 0 deg C to rt, overnight

2: 2 M HCl / methanol; tetrahydrofuran / 22 h / Ambient temperature

With hydrogenchloride; In tetrahydrofuran; methanol;

upstream raw materials:

3,4-Dimethylphenol

4-Methoxymethoxy-1,2-dimethyl-benzene

Downstream raw materials:

4-(2-iodo-4,5-dimethyl-phenoxy)-6,7-dimethoxy-quinoline

(E)-4-(2-Iodo-4,5-dimethyl-phenoxy)-but-2-enoic acid ethyl ester