3-Methyl-4-nitrobenzonitrile

Base Information

• Chemical Name: 3-Methyl-4-nitrobenzonitrile
• CAS No.: 96784-54-2
• Molecular Formula: C8H6N2O2
• Molecular Weight: 162.148
• Hs Code.: 2926909090
• European Community (EC) Number: 619-245-5
• DSSTox Substance ID: DTXSID70384248
• Nikkaji Number: J267.485H
• Mol file: 96784-54-2.mol

Synonyms:3-methyl-4-nitro-benzonitrile;

Chemical Property of 3-Methyl-4-nitrobenzonitrile

Chemical Property:

• Appearance/Colour: Light yellow crystalline powder
• Vapor Pressure: 0.000284mmHg at 25°C
• Melting Point: 81-83 °C
• Refractive Index: 1.568
• Boiling Point: 322.2 °C at 760 mmHg
• Flash Point: 148.6 °C
• PSA: 69.61000
• Density: 1.26 g/cm³
• LogP: 2.29808
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 162.042927438
• Heavy Atom Count: 12
• Complexity: 225

Purity/Quality:

97% ^*data from raw suppliers

3-Methyl-4-nitrobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,Xi
• Hazard Codes: T,Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39-45-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)C#N)[N+](=O)[O-]
• Uses: 3-Methyl-4-nitrobenzonitrile is used to produce 4-amino-3-methyl-benzonitrile.

Technology Process of 3-Methyl-4-nitrobenzonitrile

There total 7 articles about 3-Methyl-4-nitrobenzonitrile 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: 70.0%

3-methyl-4-nitro benzamide (99584-85-7) → 3-methyl-4-nitrobenzonitrile (96784-54-2)

Guidance literature:

With trichlorophosphate; In toluene; for 24h; Reflux;

Reference yield:

3-Methylbenzonitrile (620-22-4) → 3-methyl-4-nitrobenzonitrile (96784-54-2) + 2-nitro-5-methylbenzonitrile (64113-86-6) + 5-methyl-3-nitrobenzonitrile (124289-22-1)

Guidance literature:

With Nitrogen dioxide; ozone; In acetonitrile; at -10 ℃; for 3h; Further Variations:; Reagents; Temperatures; Product distribution;

DOI:10.1039/b301847d

Reference yield:

3-methyl-4-nitrobenzoic acid (3113-71-1) + toluene-4-sulfonamide (70-55-3) → 3-methyl-4-nitrobenzonitrile (96784-54-2)

Guidance literature:

With pyridine; phosphorus pentachloride; trichlorophosphate; In dichloromethane;

upstream raw materials:

3-methyl-4-nitro benzamide

3-methyl-4-nitrobenzoic acid

4-nitrobenzonitrile

3-Methylbenzonitrile

Downstream raw materials:

ethyl (5-cyano-2-nitrobenzyl)aminoacetate

3-Methyl-4-nitrobenzamide oxime

4-amino-3-methylbenzonitrile

1H-indole-5-carbonitrile

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