4-Chloro-2-methyl-5-nitrobenzonitrile

Base Information

• Chemical Name: 4-Chloro-2-methyl-5-nitrobenzonitrile
• CAS No.: 178448-14-1
• Molecular Formula: C8H5ClN2O2
• Molecular Weight: 196.593
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID80443037
• Wikidata: Q82260719
• Mol file: 178448-14-1.mol

Synonyms:4-Chloro-2-methyl-5-nitrobenzonitrile;178448-14-1;Benzonitrile, 4-chloro-2-methyl-5-nitro-;SCHEMBL1625612;DTXSID80443037;LXKOLWLJMJBJPY-UHFFFAOYSA-N;MFCD21605277;AS-80583;CS-0182136;A881391

Chemical Property of 4-Chloro-2-methyl-5-nitrobenzonitrile

Chemical Property:

• Boiling Point: 320.0±42.0 °C(Predicted)
• PSA: 69.61000
• Density: 1.41±0.1 g/cm3(Predicted)
• LogP: 2.95148
• Storage Temp.: 2-8°C
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 196.0039551
• Heavy Atom Count: 13
• Complexity: 255

Purity/Quality:

97% ^*data from raw suppliers

4-Chloro-2-methyl-5-nitrobenzonitrile 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1C#N)[N+](=O)[O-])Cl

Technology Process of 4-Chloro-2-methyl-5-nitrobenzonitrile

There total 3 articles about 4-Chloro-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: 99.0%

4-chloro-2-methylbenzonitrile (50712-68-0) → 4-chloro-2-methyl-5-nitrobenzonitrile (178448-14-1)

Guidance literature:

With sulfuric acid; nitric acid; at 0 ℃; for 1.5h; Inert atmosphere;

DOI:10.1021/jm900302q

Reference yield: 42.0%

→ 4-chloro-2-methyl-5-nitrobenzonitrile (178448-14-1)

Guidance literature:

With sulfuric acid; potassium nitrate; at 0 - 20 ℃;

Reference yield:

4-chloro-2-methyl-5-nitroaniline (34648-99-2) → 4-chloro-2-methyl-5-nitrobenzonitrile (178448-14-1)

Guidance literature:

Austausch von NH₂ gegen CN;

upstream raw materials:

4-chloro-2-methyl-5-nitroaniline

4-chloro-2-methylbenzonitrile

Downstream raw materials:

N-(4-cyano-5-methyl-2-nitrophenyl)glycine

5-amino-4-chloro-2-methylbenzonitrile

7-Methyl-3-oxo-1,2,3,4-tetrahydro-quinoxaline-6-carbonitrile

4-chloro-2-methyl-5-nitrobenzoic acid