4-Methyl-3-nitrobenzonitrile

Base Information

• Chemical Name: 4-Methyl-3-nitrobenzonitrile
• CAS No.: 939-79-7
• Molecular Formula: C8H6 N2 O2
• Molecular Weight: 162.148
• Hs Code.: 29269090
• European Community (EC) Number: 629-158-4
• DSSTox Substance ID: DTXSID70343370
• Nikkaji Number: J1.249.585D
• Wikidata: Q72493481
• Mol file: 939-79-7.mol

Synonyms:4-Methyl-3-nitrobenzonitrile;939-79-7;3-nitro-4-methylbenzonitrile;3-Nitro-p-tolunitrile;Benzonitrile, 4-methyl-3-nitro-;4-Cyano-2-nitrotoluene;2-NITRO-P-TOLUONITRILE;4-Methyl-3-nitro-benzonitrile;MFCD00031482;4-methyl-3-nitrobenzenecarbonitrile;3-Nitro-4-methylbenzonitril;SCHEMBL323126;4-methyl-3-nitro benzonitrile;1-methyl-4-cyano-2-nitrobenzene;DTXSID70343370;4-Methyl-3-nitrobenzonitrile, 97%;STL367706;AKOS000447038;AC-4101;AM61701;CS-W002158;PS-5268;SY017139;FT-0601289;M1946;EN300-97889;AB-337/25021030;J-512965;4-methyl-3-nitrobenzonitrile;3-NITRO-P-TOLUNITRILE

Chemical Property of 4-Methyl-3-nitrobenzonitrile

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.00346mmHg at 25°C
• Melting Point: 102-106 ºC
• Refractive Index: 1.568
• Boiling Point: 171°C 12mm
• Flash Point: 124.3°C
• PSA: 69.61000
• Density: 1.26g/cm³
• LogP: 2.29808
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.1
• 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:

2-Nitro-p-toluonitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C#N)[N+](=O)[O-]
• Uses: 2-Nitro-p-toluonitrile (cas# 939-79-7) is a compound useful in organic synthesis. 4-Methyl-3-nitrobenzonitrile may be used in the synthesis of (E)-1-(4-cyano-2-nitrophenyl)-2-(4-(4-cyanophenoxy)phenyl)ethene and (E)-1-(4-fluorophenyl)-2-(4-cyano-2-nitrophenyl)ethene.

Technology Process of 4-Methyl-3-nitrobenzonitrile

There total 14 articles about 4-Methyl-3-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: 95.0%

para-methylbenzonitrile (104-85-8) → 4-cyano-2-nitrotoluene (939-79-7)

Guidance literature:

With sulfuric acid; nitric acid; at 0 ℃; for 2h;

Reference yield: 90.0%

4-methyl-3-nitrobenzaldehyde (31680-07-6) → 4-cyano-2-nitrotoluene (939-79-7)

Guidance literature:

With hydroxylamine hydrochloride; iron(II) sulfate; In N,N-dimethyl-formamide; for 3.05h; Reflux;

Reference yield: 76.0%

4-iodo-2-nitrotoluene (41252-97-5) + 2,3-dicyano-5,6-dichloro-p-benzoquinone (84-58-2) → 4-cyano-2-nitrotoluene (939-79-7)

Guidance literature:

With copper diacetate; silver(l) oxide; In 1-methyl-pyrrolidin-2-one; at 120 ℃; for 20h;

DOI:10.1002/cjoc.201201140

upstream raw materials:

para-methylbenzonitrile

(3-nitro-4-methylphenyl)chlorodiazirine

3-Azido-3-(4-methyl-3-nitro-phenyl)-3H-diazirine

4-methyl-3-nitrobenzaldehyde

Downstream raw materials:

2-nitro-stilbene-4-carbonitrile

4-(2-benzo[1,3]dioxol-5-yl-vinyl)-3-nitro-benzonitrile

4-methyl-3-nitrobenzoic acid

4-methyl-3-nitrobenzamide

Refernces

• 1、 -. "INHIBITORS OF DNA GYRASE FOR THE TREATMENT OF BACTERIAL INFECTIONS". Page/Page column 44. . Retrieved 2014/05/07.
• 2、 Patil, Dinanath D.,Wadhava, Gurumeet C.,Deshmukh, Arun K.. "One pot synthesis of nitriles from aldehydes and hydroxylamine hydrochloride using ferrous sulphate in DMF under reflux condition". experimental part. p. 1401 - 1402. Retrieved 2012/08/28.