Pentafluoro-(iodomethyl)benzene

Base Information

• Chemical Name: Pentafluoro-(iodomethyl)benzene
• CAS No.: 111196-50-0
• Molecular Formula: C₇H₂F₅I
• Molecular Weight: 307.989
• DSSTox Substance ID: DTXSID90376680
• Wikidata: Q72499782
• Mol file: 111196-50-0.mol

Synonyms:111196-50-0;Pentafluoro-(iodomethyl)benzene;1,2,3,4,5-pentafluoro-6-(iodomethyl)benzene;PENTAFLUORO(IODOMETHYL)-BENZENE;pentafluorobenzyl iodide;SCHEMBL6669767;DTXSID90376680;PENTAFLUORO(IODOMETHYL)BENZENE;AKOS014117376;BB 0262728;FT-0756463

Chemical Property of Pentafluoro-(iodomethyl)benzene

Chemical Property:

• Vapor Pressure: 0.483mmHg at 25°C
• Refractive Index: 1.517
• Boiling Point: 199.4 °C at 760 mmHg
• Flash Point: 77.5 °C
• PSA: 0.00000
• Density: 2.115 g/cm³
• LogP: 3.31710
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 307.91214
• Heavy Atom Count: 13
• Complexity: 162

Purity/Quality:

98%min ^*data from raw suppliers

PENTAFLUORO(IODOMETHYL)-BENZENE 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C1=C(C(=C(C(=C1F)F)F)F)F)I
• Uses: 1,2,3,4,5-Pentafluoro-6-(iodomethyl)benzene is used in the preparation of potent competitive inhibitors of type II Dehydroquinase.

Technology Process of Pentafluoro-(iodomethyl)benzene

There total 1 articles about Pentafluoro-(iodomethyl)benzene 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: 57.0%

(bromomethyl)pentafluorobenzene (1765-40-8) → 2,3,4,5,6-pentafluorobenzyl iodide (111196-50-0)

Guidance literature:

With sodium iodide; In acetone; at 20 ℃; for 48h; Darkness;

DOI:10.1039/c0dt00766h

Reference yield: 100.0%

1,4-diaza-bicyclo[2.2.2]octane (280-57-9,88935-43-7) + 2,3,4,5,6-pentafluorobenzyl iodide (111196-50-0) → 1-pentafluoro benzylammonium-4-aza-1-azonia bicyclo[2.2.2]octane iodide (1229616-94-7)

Guidance literature:

In chloroform; at 20 ℃; for 24h;

DOI:10.1002/chem.200903016

Reference yield: 88.0%

2,3,4,5,6-pentafluorobenzyl iodide (111196-50-0) + tetramethylpentafluorobenzylethyleneammonium iodide (1523566-09-7) → bis(pentafluorobenzyl)-tetramethylammonium ethylene diiodide

Guidance literature:

In methanol; for 20h;

DOI:10.1039/c3dt52960f

upstream raw materials:

(bromomethyl)pentafluorobenzene

Downstream raw materials:

1-pentafluoro benzylammonium-4-aza-1-azonia bicyclo[2.2.2]octane iodide

2,3,4,5,6-pentafluorobenzyl(dimethyl)phenylphosphonium iodide

N-((pentafluorophenyl)methyl)pyridinium iodide

Refernces