2-Methyl-5-nitrobenzonitrile

Base Information

• Chemical Name: 2-Methyl-5-nitrobenzonitrile
• CAS No.: 939-83-3
• Molecular Formula: C8H6N2O2
• Molecular Weight: 162.148
• Hs Code.: 29269090
• European Community (EC) Number: 625-431-7
• NSC Number: 507493
• DSSTox Substance ID: DTXSID20325444
• Nikkaji Number: J62.875A
• Wikidata: Q72493486
• Mol file: 939-83-3.mol

Synonyms:2-Methyl-5-nitrobenzonitrile;939-83-3;Benzonitrile, 2-methyl-5-nitro-;5-Nitro-o-tolunitrile;4-Nitro-o-tolunitrile;MFCD00017040;2-Cyano-4-nitrotoluene;3-Cyano-4-methylnitrobenzene;2-methyl-5-nitro-benzonitrile;NSC507493;4-Nitro-2-cyanotoluene;5-Nitro-ortho-tolunitrile;5-Nitro-2-methylbenzonitril;6-methyl-3-nitrobenzonitrile;2-methyl-5-nitro benzonitrile;6-methyl-3-nitro-benzonitrile;SCHEMBL1343971;Benzonitrile,2-methyl-5-nitro-;XOSDYLFXPMFRGF-UHFFFAOYSA-;DTXSID20325444;2-Methyl-5-nitrobenzonitrile, 97%;STK377441;AKOS000120710;AC-3302;AM61700;CS-W002113;NSC 507493;NSC-507493;PS-5955;BP-10743;SY004584;FT-0612981;M2570;EN300-21342;AE-641/00686062;Z104495426

Chemical Property of 2-Methyl-5-nitrobenzonitrile

Chemical Property:

• Vapor Pressure: 0.00194mmHg at 25°C
• Melting Point: 103.5-107.5 °C(lit.)
• Refractive Index: 1.568
• Boiling Point: 291.5 °C at 760 mmHg
• Flash Point: 130.1 °C
• PSA: 69.61000
• Density: 1.26 g/cm³
• LogP: 2.29808
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: ethanol: soluble(lit.)
• XLogP3: 2.3
• 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

2-Methyl-5-nitrobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])C#N
• Uses: 2-Methyl-5-nitrobenzonitrile was used in the preparation of 5-(2-methyl-5-nitrophenyl)-1H-tetrazole.

Technology Process of 2-Methyl-5-nitrobenzonitrile

There total 7 articles about 2-Methyl-5-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: 92.0%

2-Methylbenzonitrile (529-19-1) → 2-cyano-4-nitrotoluene (939-83-3)

Guidance literature:

With sulfuric acid; nitric acid; at 35 ℃; for 1h;

DOI:10.1021/ol034246v

Reference yield: 87.0%

2-Methylbenzonitrile (529-19-1) → 2-cyano-4-nitrotoluene (939-83-3) + 2-methyl-3-nitrobenzonitrile (71516-35-3)

Guidance literature:

With zeolite Hβ; trifluoroacetyl nitrate; acetic anhydride; at -10 ℃;

DOI:10.1039/b002158j

Reference yield: 69.0%

potassiumhexacyanoferrate(II) trihydrate + 2-iodo-1-methyl-4-nitrobenzene (7745-92-8) → 2-cyano-4-nitrotoluene (939-83-3)

Guidance literature:

With sodium carbonate; In water; N,N-dimethyl-formamide; at 120 ℃; for 18h;

DOI:10.1016/j.ica.2019.05.021

upstream raw materials:

2-Methylbenzonitrile

2-bromo-4-nitrotoluene

dicyanozinc

ethyl 2-cyanoacetate

Downstream raw materials:

2-cyano-4-nitrostilbene

5-nitro-o-toluic acid

2-methyl-5-nitrobenzamide

3,5-dinitro-o-toluic acid