4-CHLORO-3-NITROBENZONITRILE

Base Information

• Chemical Name: 4-CHLORO-3-NITROBENZONITRILE
• CAS No.: 939-80-0
• Molecular Formula: C7H3ClN2O2
• Molecular Weight: 182.566
• Hs Code.: 29269090
• European Community (EC) Number: 213-364-2
• DSSTox Substance ID: DTXSID50239868
• Nikkaji Number: J42.013A
• Wikidata: Q72455750
• ChEMBL ID: CHEMBL54162
• Mol file: 939-80-0.mol

Synonyms:2-Chloro-5-cyanonitrobenzene;3-Nitro-4-chlorobenzonitrile;4-Cyano-2-nitro-1-chlorobenzene;

Chemical Property of 4-CHLORO-3-NITROBENZONITRILE

Chemical Property:

• Appearance/Colour: light yellow crystalline powder
• Vapor Pressure: 0.00292mmHg at 25°C
• Melting Point: 98-100 °C(lit.)
• Refractive Index: 1.599
• Boiling Point: 284.758 °C at 760 mmHg
• Flash Point: 126.017 °C
• PSA: 69.61000
• Density: 1.479 g/cm³
• LogP: 2.64308
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Slightly soluble in water
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 181.9883050
• Heavy Atom Count: 12
• Complexity: 229

Purity/Quality:

98% ^*data from raw suppliers

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

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C#N)[N+](=O)[O-])Cl
• Uses: 4-Chloro-3-nitrobenzonitrile may be used in the synthesis of 3-nitro-4-thiocyanobenzonitryl.

Technology Process of 4-CHLORO-3-NITROBENZONITRILE

There total 15 articles about 4-CHLORO-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%

4-Cyanochlorobenzene (623-03-0) → 4-chloro-3-nitrobenzonitrile (939-80-0)

Guidance literature:

With sulfuric acid; nitric acid; In methanol; Solvent; Large scale;

Reference yield: 87.0%

4-chloro-3-nitrobenzamide (16588-06-0) → 4-chloro-3-nitrobenzonitrile (939-80-0)

Guidance literature:

With trimethylsilyl methanesulfonate; phosphorus pentoxide; at 70 - 75 ℃; for 3h; further reagents;

Reference yield: 87.0%

4-chloro-3-nitro-benzaldehyde phenylhydrazone (59670-78-9) → 4-chloro-3-nitrobenzonitrile (939-80-0) + N,N-dimethyl-N'-phenylcarbamimidic chloride (7684-30-2)

Guidance literature:

With dichloromethylenedimethyliminium chloride; In 1,2-dichloro-ethane; 1.) room temp., 1 h, 2.) reflux, 4 h;

DOI:10.1055/s-1985-31154

upstream raw materials:

4-Cyanochlorobenzene

4-Chloro-3-nitroaniline

4-hydroxy-3-nitrobenzonitrile

p-toluenesulfonyl chloride

Downstream raw materials:

3-nitro-4-(piperidin-1-yl)benzonitrile

3-nitro-4-propylaminobenzonitrile

4-(4-chloro-3-nitro-anilino)-3-nitro-benzonitrile

4-carbazol-3-ylamino-3-nitro-benzonitrile