4-CHLORO-3,5-DINITROBENZONITRILE

Base Information

• Chemical Name: 4-CHLORO-3,5-DINITROBENZONITRILE
• CAS No.: 1930-72-9
• Molecular Formula: C7H2ClN3O4
• Molecular Weight: 227.564
• Hs Code.: 29269090
• European Community (EC) Number: 217-686-4
• NSC Number: 74453
• DSSTox Substance ID: DTXSID70172905
• Nikkaji Number: J126.370F
• Wikidata: Q83042979
• ChEMBL ID: CHEMBL301606
• Mol file: 1930-72-9.mol

Synonyms:3,5-Dinitro-4-chlorobenzonitrile;4-Chloro-3,5-dinitrobenzonitrile;NSC 74453;

Chemical Property of 4-CHLORO-3,5-DINITROBENZONITRILE

Chemical Property:

• Appearance/Colour: YELLOW CRYSTALLINE POWDER
• Vapor Pressure: 0.000217mmHg at 25°C
• Melting Point: 140.5-141 °C
• Refractive Index: 1.631
• Boiling Point: 326.3 °C at 760mmHg
• Flash Point: 151.2 °C
• PSA: 115.43000
• Density: 1.68 g/cm³
• LogP: 3.07448
• Storage Temp.: Hygroscopic, Refrigerator, under inert atmosphere
• Solubility.: Chloroform (Slightly), DMSO
• Water Solubility.: Insoluble in water.
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 226.9733832
• Heavy Atom Count: 15
• Complexity: 303

Purity/Quality:

97% ^*data from raw suppliers

4-Chloro-3,5-dinitrobenzonitrile ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C#N
• Uses: 4-Chloro-3,5-dinitrobenzonitrile is may be used in the synthesis of 3-nitro-4-thiocyanobenzonitryl. It is also used as Pharmaceutical intermediates .

Technology Process of 4-CHLORO-3,5-DINITROBENZONITRILE

There total 4 articles about 4-CHLORO-3,5-DINITROBENZONITRILE 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: 86.0%

potassiumhexacyanoferrate(II) trihydrate + 5-bromo-2-chloro-1,3-dinitro-benzene (51796-82-8) → 4-chloro-3,5-dinitrobenzonitrile (1930-72-9)

Guidance literature:

With tetrabutylammomium bromide; copper(II) acetate monohydrate; potassium iodide; In water; at 180 ℃; for 22h;

DOI:10.2174/157017809789869573

Reference yield: 81.0%

potassiumhexacyanoferrate(II) trihydrate + 2-chloro-5-iodo-1,3-dinitrobenzene (873388-01-3) → 4-chloro-3,5-dinitrobenzonitrile (1930-72-9)

Guidance literature:

With tetrabutylammomium bromide; copper(II) acetate monohydrate; In water; at 180 ℃; for 22h;

DOI:10.2174/157017809789869573

Reference yield:

4-chloro-3,5-dinitrobenzamide (20731-63-9) → 4-chloro-3,5-dinitrobenzonitrile (1930-72-9)

Guidance literature:

Multistep reaction; (i) PCl₅, (ii) (heating);

DOI:10.1039/jr9640001132

upstream raw materials:

4-chloro-3,5-dinitrobenzamide

5-bromo-2-chloro-1,3-dinitro-benzene

2-chloro-5-iodo-1,3-dinitrobenzene

Downstream raw materials:

3,5-Dinitro-4-(4-nitro-2-trifluoromethyl-phenylamino)-benzonitrile

4'-cyano-3,5-dichloro-2',4,6'-trinitrodiphenylamine

3,5-Dinitro-4-(2-pyridinylamino)benzonitrile

3,5-Dinitro-4-[2-(1,4,7,10,13-pentaoxa-cyclopentadec-2-ylmethoxy)-phenylamino]-benzonitrile