1-(2-Chloroethyl)-3-(3-nitrophenyl)-1-nitrosourea

Base Information

• Chemical Name: 1-(2-Chloroethyl)-3-(3-nitrophenyl)-1-nitrosourea
• CAS No.: 13991-77-0
• Molecular Formula: C₉H₉ClN₄O₄
• Molecular Weight: 272.648
• NSC Number: 88105
• DSSTox Substance ID: DTXSID40293257
• Wikidata: Q82031928

Synonyms:13991-77-0;1-(2-chloroethyl)-3-(3-nitrophenyl)-1-nitrosourea;NSC88105;Urea, 1-(2-chloroethyl)-3-(m-nitrophenyl)-1-nitroso-;DTXSID40293257;NSC-88105

Chemical Property of 1-(2-Chloroethyl)-3-(3-nitrophenyl)-1-nitrosourea

Chemical Property:

• Density: 1.52g/cm³
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 272.0312325
• Heavy Atom Count: 18
• Complexity: 322

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])NC(=O)N(CCCl)N=O

Technology Process of 1-(2-Chloroethyl)-3-(3-nitrophenyl)-1-nitrosourea

There total 2 articles about 1-(2-Chloroethyl)-3-(3-nitrophenyl)-1-nitrosourea 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:

3-nitro-aniline (99-09-2) → C9H9ClN4O4 (13991-77-0)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol

2: NaNO₂, HCO₂H

With formic acid; sodium nitrite; In ethanol;

DOI:10.1021/jm00324a026

Reference yield:

1-(2-Chloro-ethyl)-3-(3-nitro-phenyl)-urea (13908-41-3) → C9H9ClN4O4 (13991-77-0)

Guidance literature:

With formic acid; sodium nitrite;

DOI:10.1021/jm00324a026

upstream raw materials:

1-(2-Chloro-ethyl)-3-(3-nitro-phenyl)-urea

3-nitro-aniline

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