4-Chloro-6-iodo-3-nitrotoluene

Base Information

• Chemical Name: 4-Chloro-6-iodo-3-nitrotoluene
• CAS No.: 83706-53-0
• Molecular Formula: C7H5 Cl I N O2
• Molecular Weight: 297.48
• European Community (EC) Number: 280-529-3
• DSSTox Substance ID: DTXSID50232571
• Nikkaji Number: J326.841A
• Wikidata: Q83113601
• Mol file: 83706-53-0.mol

Synonyms:83706-53-0;1-chloro-5-iodo-4-methyl-2-nitrobenzene;4-Chloro-6-iodo-3-nitrotoluene;EINECS 280-529-3;C7H5ClINO2;4-Chloro-2-iodo-5-nitrotoluene;C7-H5-Cl-I-N-O2;SCHEMBL4280127;DTXSID50232571;AKOS027381011;A1-45051;F9994-5238

Chemical Property of 4-Chloro-6-iodo-3-nitrotoluene

Chemical Property:

• Vapor Pressure: 0.000152mmHg at 25°C
• Boiling Point: 342.2°C at 760 mmHg
• Flash Point: 160.7°C
• PSA: 45.82000
• Density: 1.962g/cm³
• LogP: 3.68440
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 296.90535
• Heavy Atom Count: 12
• Complexity: 185

Purity/Quality:

98.5% ^*data from raw suppliers

1-Chloro-5-iodo-4-methyl-2-nitro-benzene ＞97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1I)Cl)[N+](=O)[O-]

Technology Process of 4-Chloro-6-iodo-3-nitrotoluene

There total 1 articles about 4-Chloro-6-iodo-3-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: 80.0%

5-chloro-2-methyl-4-nitroaniline (13852-51-2) → 1-chloro-5-iodo-4-methyl-2-nitrobenzene (83706-53-0)

Guidance literature:

5-chloro-2-methyl-4-nitroaniline; With sulfuric acid; sodium nitrite; In water; at 0 ℃; for 1h;

With urea; potassium iodide; In water; at 0 - 20 ℃; for 3h;

Reference yield: 87.0%

1-chloro-5-iodo-4-methyl-2-nitrobenzene (83706-53-0) + 4-Fluorothiophenol (371-42-6) → (5-chloro-2-methyl-4-nitrophenyl)(4-fluorophenyl)sulfane (935430-62-9)

Guidance literature:

Reference yield: 82.0%

zinc(II) cyanide (557-21-1) + 1-chloro-5-iodo-4-methyl-2-nitrobenzene (83706-53-0) → 5-chloro-2-methyl-4-nitrobenzonitrile (101495-54-9)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; In N,N-dimethyl-formamide; at 50 ℃; for 24h; Inert atmosphere;

upstream raw materials:

5-chloro-2-methyl-4-nitroaniline

Downstream raw materials:

3-(5-chloro-2-methyl-4-nitro-phenyl)-acrylic acid methyl ester

(5-chloro-2-methyl-4-nitrophenyl)(4-fluorophenyl)sulfane

methyl 5-chloro-2-methyl-4-nitro-benzoate

5-chloro-2-methyl-4-nitrobenzonitrile

Refernces

• 1、 -. "INHIBITORS OF VIRAL REPLICATION". Page/Page column 54. . Retrieved 2009/04/24.