alpha-Iodo-m-nitrotoluene

Base Information

• Chemical Name: alpha-Iodo-m-nitrotoluene
• CAS No.: 3958-56-3
• Molecular Formula: C7H6INO2
• Molecular Weight: 263.035
• Hs Code.: 2904909090
• European Community (EC) Number: 223-556-8
• DSSTox Substance ID: DTXSID20192698
• Nikkaji Number: J217.789G
• Wikidata: Q83065363
• Mol file: 3958-56-3.mol

Synonyms:alpha-Iodo-m-nitrotoluene;3958-56-3;EINECS 223-556-8;3-Nitrobenzyl iodide;1-(Iodomethyl)-3-nitrobenzene;m-Nitrobenzyliodide;SCHEMBL228816;DTXSID20192698;1-(Iodomethyl)-3-nitrobenzene #;Benzene, 1-(iodomethyl)-3-nitro-;AKOS014117786

Chemical Property of alpha-Iodo-m-nitrotoluene

Chemical Property:

• Boiling Point: 324.3 °C at 760 mmHg
• Flash Point: 149.9 °C
• PSA: 45.82000
• Density: 1.928 g/cm³
• LogP: 3.05300
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 262.94433
• Heavy Atom Count: 11
• Complexity: 146

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])CI

Technology Process of alpha-Iodo-m-nitrotoluene

There total 9 articles about alpha-Iodo-m-nitrotoluene 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: 99.0%

3-Nitrobenzyl chloride (619-23-8) → m-nitrobenzyl iodide (3958-56-3)

Guidance literature:

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

DOI:10.1002/chem.201102246

Reference yield: 95.0%

3-nitro-benzaldehyde (99-61-6) → m-nitrobenzyl iodide (3958-56-3)

Guidance literature:

With Dichloromethylsilane; iron(III) chloride; sodium iodide; In acetonitrile; for 21h; Heating;

DOI:10.1080/00304940709458645

Reference yield: 92.0%

3-Nitrobenzyl alcohol (619-25-0) → m-nitrobenzyl iodide (3958-56-3)

Guidance literature:

With aluminum(III) hydrogen sulfate; potassium iodide; In hexane; for 3h; Heating;

DOI:10.1080/00397910500330577

upstream raw materials:

3-Nitrobenzyl alcohol

3-Nitrobenzyl chloride

3-nitro-benzaldehyde

1-bromomethyl-3-nitrobenzene

Downstream raw materials:

1-Nitro-3-nitromethyl-benzene

(3-nitrophenyl)methyl nitrate

bis(3-nitrobenzyl)(3-aminobenzyl)amine

bis(3-nitrobenzyl){3-[N'-(4-butylphenyl)ureido]benzyl}amine

Refernces

• 1、 Khazdooz, Leila,Zarei, Amin,Aghaei, Hamidreza,Azizi, Ghobad,Gheisari, Mohammad Mehdi. "An efficient and selective method for the iodination and bromination of alcohols under mild conditions". . p. 168 - 171. Retrieved 2015/12/30.
• 2、 Das, Diparjun,Chanda, Tridib,Rokhum, Lalthazuala. "Application of "click" chemistry in solid phase synthesis of alkyl halides". . p. 775 - 783. Retrieved 2016/01/20.