2-(Bromomethyl)-1-iodo-4-(trifluoromethyl)benzene

Base Information

• Chemical Name: 2-(Bromomethyl)-1-iodo-4-(trifluoromethyl)benzene
• CAS No.: 702641-06-3
• Molecular Formula: C8H5BrF3I
• Molecular Weight: 364.931
• Hs Code.: 2903999090
• DSSTox Substance ID: DTXSID80593980
• Wikidata: Q72512082
• Mol file: 702641-06-3.mol

Synonyms:702641-06-3;2-(Bromomethyl)-1-iodo-4-(trifluoromethyl)benzene;2-Iodo-5-(trifluoromethyl)benzyl bromide;2-iodo-5-trifluoromethylbenzylbromide;2-iodo-5-trifluoromethylbenzyl bromide;MFCD11849937;C8H5BrF3I;trioctylphosphate;Benzene, 2-(bromomethyl)-1-iodo-4-(trifluoromethyl)-;SCHEMBL532671;DTXSID80593980;CL8708;5-trifluoromethyl-2-iodobenzyl bromide;AKOS015969591;AM84065;DS-2312;PB47854;AC-26202;SY097878;DB-024328;CS-0006988;2-Bromomethyl-1-iodo-4-trifluoromethyl-benzene

Chemical Property of 2-(Bromomethyl)-1-iodo-4-(trifluoromethyl)benzene

Chemical Property:

• Vapor Pressure: 0.0128mmHg at 25°C
• Refractive Index: 1.564
• Boiling Point: 268.3 °C at 760 mmHg
• Flash Point: 116 °C
• PSA: 0.00000
• Density: 2.091 g/cm³
• LogP: 4.20490
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 363.85714
• Heavy Atom Count: 13
• Complexity: 171

Purity/Quality:

97% ^*data from raw suppliers

2-(Bromomethyl)-1-iodo-4-(trifluoromethyl)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)CBr)I

Technology Process of 2-(Bromomethyl)-1-iodo-4-(trifluoromethyl)benzene

There total 7 articles about 2-(Bromomethyl)-1-iodo-4-(trifluoromethyl)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: 96.0%

[2-iodo-5-(trifluoromethyl)phenyl]methanol (702641-05-2) → 2-(bromomethyl)-1-iodo-4-(trifluoromethyl)benzene (702641-06-3)

Guidance literature:

With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0 - 25 ℃; Inert atmosphere;

DOI:10.1021/jm200484c

Reference yield:

carbon tetrabromide (558-13-4) → 2-(bromomethyl)-1-iodo-4-(trifluoromethyl)benzene (702641-06-3)

Guidance literature:

With triphenylphosphine; In dichloromethane; at 0 - 20 ℃; for 62h;

Reference yield:

2-iodo-5-(trifluoromethyl)benzoic acid (702641-04-1) → 2-(bromomethyl)-1-iodo-4-(trifluoromethyl)benzene (702641-06-3)

Guidance literature:

Multi-step reaction with 2 steps

1: borane-THF / tetrahydrofuran / 0 °C / Inert atmosphere; Reflux

2: carbon tetrabromide; triphenylphosphine / dichloromethane / 0 - 25 °C / Inert atmosphere

With borane-THF; carbon tetrabromide; triphenylphosphine; In tetrahydrofuran; dichloromethane;

DOI:10.1021/jm200484c

upstream raw materials:

[2-iodo-5-(trifluoromethyl)phenyl]methanol

carbon tetrabromide

2-iodo-5-(trifluoromethyl)benzonitrile

2-iodo-5-(trifluoromethyl)benzoic acid

Downstream raw materials:

2-(5-(trifluoromethyl)-2-iodophenyl)acetonitrile

anacetrapib