1-Iodo-2-methyl-4-nitrobenzene
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1-Iodo-2-methyl-4-nitrobenzene
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CAS No:
5326-38-5
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Formula:
C7H6INO2
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Chemical Name:
1-Iodo-2-methyl-4-nitrobenzene
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Synonyms:
Benzene,1-iodo-2-methyl-4-nitro-;1-Iodo-2-methyl-4-nitrobenzene;2-Iodo-5-nitrotoluene;NSC 293;6-Iodo-3-nitrotoluene;2-Methyl-4-nitrophenyl iodide;2-Methyl-4-nitro-1-iodobenzene
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CAS No:
1-Iodo-2-methyl-4-nitrobenzene Basic Attributes
263.034
263.03
226-204-1
293
DTXSID60201379
2904909090
Safety Information
NONH for all modes of transport
3
R36/37/38
S26-S36
Xi
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 40 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1-Iodo-2-methyl-4-nitrobenzene Use and Manufacturing
Step 1: To a stirred solution of No.246 2-methyl-4-nitroaniline (500 mg, 3.286 mmol) in No.71 acetonitrile and No.37 water were added No.61 p-toluenesulfonic acid monohydrate (1.875 g, 9.858 mmol), No.229 sodium nitrite (453 mg, 6.572 mmol) and No.230 potassium iodide (1.363 g, 8.215 mmol). The reaction mixture was stirred for 4 h at room temperature. The mixture dissolved in No.43 ethyl acetate and washed with water and brine. The organic layer was dried over magnesium sulfate and filtered. The filtrate removed in vacuo. The crude was purified by column chromatography to give No.247 1-iodo-2-methyl-4-nitrobenzene (812 mg, 94percent).[0500]Step 2: To a stirred solution of No.247 1-iodo-2-methyl-4-nitrobenzene (812 mg, 3.087 mmol) in No.56 dimethylformamide were added No.201 zinc cyanide (544 mg, 4.63 mmol) and No.202 tetrakis(triphenylphosphine) palladium (713 mg, 0.6174 mmol). The reaction mixture was stirred for 24 h at 120° C., then cooled to room temperature and diluted with ethyl acetate. The mixture was filtered using celite pad. The filtrate dissolved in No.43 ethyl acetate and extracted with NaHCOStep 1 : To a stirred solution of 2-methyl-4-nitroaniline (500 mg, 3.286 mmol) in acetonitrile and water were added p-toluenesulfonic acid monohydrate (1 .875 g, 9.858 mmol), sodium nitrite (453 mg, 6.572 mmol) and potassium iodide (1.363 g, 8.215 mmol). The reaction mixture was stirred for 4 h at room temperature. The mixture dissolved in ethyl acetate and washed with water and brine. The organic layer was dried over magnesium sulfate and filtered. The filtrate removed in vacuo. The crude was purified by column chromatography to give 1 -iodo-2-methyl-4-nitrobenzene (812 mg, 94 percent).Step 1: To a stirred solution of 2-methyl-4-nitroaniline (500 mg, 3.286 mmol) in acetonitrile and water were added p-TsOH.HStep 1 : To a stirred solution of 2-methyl-4-nitroaniline (500 mg, 3.286 mmol) in acetonitrile and water were added p-TsOH-HTo 2-methyi-4-nitroaniline (20.0 g, 131 .45 mmol, 1.00 equiv) in H
Computed Properties
Molecular Weight:263.03
XLogP3:3.2
Hydrogen Bond Acceptor Count:2
Exact Mass:262.94433
Monoisotopic Mass:262.94433
Topological Polar Surface Area:45.8
Heavy Atom Count:11
Complexity:157
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
