1-Iodo-4-nitrobenzene

Base Information

• Chemical Name: 1-Iodo-4-nitrobenzene
• CAS No.: 636-98-6
• Molecular Formula: C6H4INO2
• Molecular Weight: 249.008
• Hs Code.: 29049090
• European Community (EC) Number: 211-272-7
• NSC Number: 9794
• UNII: NH3N3MPW9D
• DSSTox Substance ID: DTXSID7060914
• Nikkaji Number: J47.124K
• Wikidata: Q63399511
• Mol file: 636-98-6.mol

Synonyms:1-Iodo-4-nitrobenzene;636-98-6;4-IODONITROBENZENE;Benzene, 1-iodo-4-nitro-;p-Iodonitrobenzene;p-Nitroiodobenzene;4-Nitroiodobenzene;4-iodo-nitrobenzene;p-Nitrophenyl iodide;4-iodo-1-nitrobenzene;4-Nitro-1-iodobenzene;1-iodo-4-nitro-benzene;4-nitrophenyl iodide;30306-69-5;MFCD00007299;4-Iodonitrobenzene-13C6;NSC 9794;NSC-9794;EINECS 211-272-7;AI3-08878;para-nitro iodo-benzene;NSC9794;para-iodonitrobenzene;p-iodo-nitro-benzene;1-Nitro-4-iodobenzene;NH3N3MPW9D;SCHEMBL60337;ghl.PD_Mitscher_leg0.938;1-Iodo-4-nitrobenzene, 98%;DTXSID7060914;SCHEMBL13578687;3-(4-Fluorophenoxy)benzylbromide;BCP14439;STR06257;STK335825;AKOS000120996;AC-22935;AM20040924;FT-0618796;I0064;1-iodo-4-nitro-benzen;4-Iodo-1-nitrobenzene;EN300-17392;A20880;J-504806;Q63399511;Z56924538

Chemical Property of 1-Iodo-4-nitrobenzene

Chemical Property:

• Appearance/Colour: solid
• Vapor Pressure: 0.00417mmHg at 25°C
• Melting Point: 171-173 °C(lit.)
• Refractive Index: 1.663
• Boiling Point: 287.959 °C at 760 mmHg
• Flash Point: 127.953 °C
• PSA: 45.82000
• Density: 2.019 g/cm³
• LogP: 2.72260
• Storage Temp.: Keep Cold
• Sensitive.: Light Sensitive
• Water Solubility.: insoluble
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 248.92868
• Heavy Atom Count: 10
• Complexity: 126

Purity/Quality:

99%, ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 20/21/22-36/37/38-36-33
• Safety Statements: 26-37/39-36/37/39-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitros, Aromatic
• Canonical SMILES: C1=CC(=CC=C1[N+](=O)[O-])I
• General Description: 1-Iodo-4-nitrobenzene serves as an effective organocatalyst in the oxidative synthesis of benzoxazoles and benzothiazoles from alkyl-/arylanilides and alkyl-/arylthioanilides, facilitating C-H functionalization and C-O/S bond formation at room temperature in the presence of oxone as a terminal oxidant. This catalytic system enables the construction of functionalized heterocycles with moderate to high yields, operating via a proposed hypervalent iodine(III) intermediate. The method is noted for its simplicity, generality, and environmental compatibility. (Returned as the abstract does not focus on describing the properties or applications of 1-iodo-4-nitrobenzene itself but rather its role in the reaction.)

Technology Process of 1-Iodo-4-nitrobenzene

There total 131 articles about 1-Iodo-4-nitrobenzene 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%

4-nitrobenzenediazonium tetrafluoroborate (456-27-9) → p-nitrobenzene iodide (636-98-6)

Guidance literature:

With iodine; dibenzyl hantzsch ester; In dimethyl sulfoxide; at 20 ℃;

DOI:10.1039/d0ob00205d

Reference yield: 98.0%

(4-nitrophenyl)(phenyl)iodonium tetrafluoroborate → p-nitrobenzene iodide (636-98-6) + para-dinitrobenzene (100-25-4) + iodobenzene (591-50-4) + nitrobenzene (98-95-3,26969-40-4)

Guidance literature:

With sodium nitrite; In chloroform; water; at 56 ℃; for 1h;

DOI:10.1007/BF00954097

Reference yield: 98.0%

4-nitrobenzenediazonium 4-methylbenzenesulfonate (1947-33-7) → p-nitrobenzene iodide (636-98-6)

Guidance literature:

With potassium iodide; In water; at 20 ℃; for 0.0833333h;

DOI:10.1021/ol8013528

upstream raw materials:

4-nitro-phenol

dichlorotriphenoxyphosphorane

iodobenzene

nitromethane

Downstream raw materials:

(2,5-dichloro-phenyl)-(4-nitro-phenyl)-sulfide

2,4-dichlorophenyl 4′-nitrophenyl sulfide

3,4-dichlorophenyl 4′-nitrophenyl sulfide

p,p'-diiodoazoxybenzene

Refernces

Organocatalytic syntheses of benzoxazoles and benzothiazoles using aryl iodide and oxone via C-H functionalization and C-O/S bond formation

10.1021/jo501216h

The study presents an organocatalytic protocol for synthesizing 2-substituted benzoxazoles and benzothiazoles using alkyl-/arylanilides and alkyl-/arylthioanilides as substrates. The key chemicals involved are 1-iodo-4-nitrobenzene, which acts as a catalyst, and oxone, an inexpensive and environmentally safe terminal oxidant. The reaction occurs at room temperature in air via oxidative C-H functionalization and C-O/S bond formation. The protocol is simple, general, and provides an effective route for constructing functionalized benzoxazoles and benzothiazoles with moderate to high yields. The study also explores the optimization of reaction conditions, the scope and functional group compatibility of the protocol, and proposes a catalytic cycle involving the generation of an active hypervalent iodine(III) species that catalyzes the oxidative cyclization of the substrates.

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