Pentachlorophenyl (2-chloroethyl)nitrosocarbamate

Base Information

• Chemical Name: Pentachlorophenyl (2-chloroethyl)nitrosocarbamate
• CAS No.: 80354-53-6
• Molecular Formula: C9H4Cl6N2O3
• Molecular Weight: 400.86
• DSSTox Substance ID: DTXSID30538760
• Wikidata: Q82414291
• Mol file: 80354-53-6.mol

Synonyms:80354-53-6;Pentachlorophenyl (2-chloroethyl)nitrosocarbamate;DTXSID30538760;pentachlorophenyl N-(2-chloroethyl)-N-nitrosocarbamate

Chemical Property of Pentachlorophenyl (2-chloroethyl)nitrosocarbamate

Chemical Property:

• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 399.832358
• Heavy Atom Count: 20
• Complexity: 347

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: C(CCl)N(C(=O)OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)N=O

Technology Process of Pentachlorophenyl (2-chloroethyl)nitrosocarbamate

There total 2 articles about Pentachlorophenyl (2-chloroethyl)nitrosocarbamate 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:

pentachlorophenyl N-(2-chloroethyl)carbamate (80354-47-8) → N-(2-chloroethyl)-N-nitrosocarbamic acid pentachlorophenyl ester (80354-53-6)

Guidance literature:

With pyridine; nitrosylchloride; at -20 ℃; for 2h;

DOI:10.1021/jm00344a017

Reference yield:

Pentachlorophenol (87-86-5,67471-28-7) → N-(2-chloroethyl)-N-nitrosocarbamic acid pentachlorophenyl ester (80354-53-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 82 percent / pyridine / 24 h / Ambient temperature

2: pyridine, nitrosyl chloride / 2 h / -20 °C

With pyridine; nitrosylchloride;

DOI:10.1021/jm00344a017

Reference yield: 80.0%

N-(2-chloroethyl)-N-nitrosocarbamic acid pentachlorophenyl ester (80354-53-6) + cyclohexylamine (108-91-8,157973-60-9) → 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea (13010-47-4)

Guidance literature:

In N,N-dimethyl-formamide; at 0 ℃; for 2h;

DOI:10.1021/jm00344a017

upstream raw materials:

pentachlorophenyl N-(2-chloroethyl)carbamate

Pentachlorophenol

Downstream raw materials:

N₁-(2-chloroethyl)-N₃-glucosamino-N₁-nitrosourea

bis N,N'-cystamine

1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea

2-<3-(2-chloroethyl)-3-nitrosoureido>ethyltrimethylammonium tosylate