3-Chloro-4-ethylnitrobenzene

Base Information

• Chemical Name: 3-Chloro-4-ethylnitrobenzene
• CAS No.: 42782-54-7
• Molecular Formula: C8H8ClNO2
• Molecular Weight: 185.60762
• European Community (EC) Number: 668-015-0
• Nikkaji Number: J1.417.519I
• Mol file: 42782-54-7.mol

Synonyms:3-Chloro-4-ethylnitrobenzene;2-chloro-1-ethyl-4-nitrobenzene;42782-54-7;SCHEMBL7786691;1-Nitro-4-ethyl-3-chlorobenzene;YOIYZHDXMDAXOA-UHFFFAOYSA-N;AKOS024324417;CS-0296549;EN300-206079;F83541;A903503

Chemical Property of 3-Chloro-4-ethylnitrobenzene

Chemical Property:

• Boiling Point: 140-155 °C(Press: 18 Torr)
• PSA: 45.82000
• Density: 1.270±0.06 g/cm3(Predicted)
• LogP: 3.33380
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 185.0243562
• Heavy Atom Count: 12
• Complexity: 169

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=C(C=C(C=C1)[N+](=O)[O-])Cl
• Uses: 3-Chloro-4-ethylnitrobenzene is used in the synthesis of glycine receptor antagonists in the treatment of ischemia and stroke.

Technology Process of 3-Chloro-4-ethylnitrobenzene

There total 5 articles about 3-Chloro-4-ethylnitrobenzene 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: 72.0%

2-(2-Chloro-4-nitro-phenyl)-2-methyl-malonic acid diethyl ester (88975-09-1) → 3-Chloro-4-ethylnitrobenzene (42782-54-7)

Guidance literature:

With magnesium chloride; In N,N-dimethyl acetamide; at 140 - 150 ℃; for 15h;

DOI:10.1055/s-2000-8209

Reference yield:

3,4-dichloronitrobenzene (99-54-7) → 3-Chloro-4-ethylnitrobenzene (42782-54-7)

Guidance literature:

Multi-step reaction with 2 steps

2: 72 percent / MgCl₂*6H₂O / N,N-dimethyl-acetamide / 15 h / 140 - 150 °C

With magnesium chloride; In N,N-dimethyl acetamide; 1: Alkylation / 2: Decarboxylation;

DOI:10.1055/s-2000-8209

Reference yield:

2-ethyl-5-nitroaniline (20191-74-6) → 3-Chloro-4-ethylnitrobenzene (42782-54-7)

Guidance literature:

With hydrogenchloride; copper(l) chloride; sodium nitrite;

DOI:10.1021/jm00265a005

upstream raw materials:

4-ethylnitrobenzene

2-ethyl-5-nitroaniline

2-(2-Chloro-4-nitro-phenyl)-2-methyl-malonic acid diethyl ester

3,4-dichloronitrobenzene

Downstream raw materials:

1-(2-chloro-4-nitrophenyl)ethanone

3-Chloro-4-ethylaniline