4-Iodo-3-nitrotoluene

Base Information

• Chemical Name: 4-Iodo-3-nitrotoluene
• CAS No.: 5326-39-6
• Molecular Formula: C7H6INO2
• Molecular Weight: 263.035
• Hs Code.: 29049090
• European Community (EC) Number: 625-881-4
• NSC Number: 294
• DSSTox Substance ID: DTXSID70201380
• Nikkaji Number: J38.256F
• Wikidata: Q72484219
• Mol file: 5326-39-6.mol

Synonyms:4-Iodo-3-nitrotoluene;5326-39-6;1-Iodo-4-methyl-2-nitrobenzene;MFCD00024196;Benzene, 1-iodo-4-methyl-2-nitro-;3-nitro-4-iodotoluene;3-nitro-4-iodotoluol;NSC294;SCHEMBL771632;4-Iodo-3-nitrotoluene, 98%;4-Jod-3-Nitro- 1-Methylbenzol;DTXSID70201380;NSC 294;NSC-294;1-iodo-4-methyl-2-nitro-benzene;1-Iodo-4-methyl-2-nitrobenzene #;1-iodanyl-4-methyl-2-nitro-benzene;AKOS005145630;CS-W002146;AC-25938;AS-17798;SY017743;A7750;FT-0607953;I1022;EN300-207871;A829484;J-515561

Chemical Property of 4-Iodo-3-nitrotoluene

Chemical Property:

• Appearance/Colour: orange-brown glistening powder
• Vapor Pressure: 0.00213mmHg at 25°C
• Melting Point: 53-56 °C(lit.)
• Refractive Index: 1.643
• Boiling Point: 299.3 °C at 760 mmHg
• Flash Point: 110 °C
• PSA: 45.82000
• Density: 1.883 g/cm³
• LogP: 3.03100
• Storage Temp.: Refrigerated.
• Solubility.: soluble in Methanol
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 262.94433
• Heavy Atom Count: 11
• Complexity: 157

Purity/Quality:

98% ^*data from raw suppliers

1-Iodo-4-methyl-2-nitrobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 26-36-36/37/39-22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)I)[N+](=O)[O-]
• Uses: 4-Iodo-3-nitrotoluene may be used in the preparation of:3-cyano-4-iodotoluene4,6′-dimethyl-2 ,2′-dinitrobiphenylbis(2-nitro-4-methylphenyl) sulfide

Technology Process of 4-Iodo-3-nitrotoluene

There total 5 articles about 4-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: 85.0%

4-methyl-2-nitroaniline (89-62-3) → 4-iodo-3-nitrotoluene (5326-39-6)

Guidance literature:

4-methyl-2-nitroaniline; With hydrogenchloride; at 100 ℃; for 0.166667h;

With sodium nitrite; In water; at 0 ℃; for 0.5h;

With potassium iodide; In water; at 0 - 70 ℃; for 2h;

DOI:10.1002/anie.201102707

Reference yield: 53.0%

4-methyl-2-nitrobenzoic acid (27329-27-7) → 4-iodo-3-nitrotoluene (5326-39-6)

Guidance literature:

With copper(l) iodide; oxygen; In dimethyl sulfoxide; at 160 ℃; for 30h; under 760.051 Torr; Schlenk technique; Sealed tube;

DOI:10.1021/acs.joc.5b02873

Reference yield: 22.0%

4-tolyl iodide (624-31-7) → 1-methyl-4-nitrobenzene (99-99-0) + 4-Methyl-1,2-diiodobenzene (1608-47-5) + 2,4-diiodo-toluene (32704-08-8) + 2,4,5-triiodo-toluene (32704-10-2) + 4-iodo-3-nitrotoluene (5326-39-6) + 4-iodo-2-nitrotoluene (41252-97-5)

Guidance literature:

With potassium nitrate; trifluoroacetic acid; for 2h; Product distribution; Ambient temperature;

upstream raw materials:

4-methyl-2-nitroaniline

4-tolyl iodide

4-methyl-2-nitrobenzoic acid

Downstream raw materials:

bis-(4-methyl-2-nitro-phenyl)-sulfide

2-iodo-5-methylaniline

4-dichloroiodanyl-3-nitro-toluene

(4'-methoxy-2'-nitrophenyl)-(4-methyl-2-nitrophenyl)amine