Pentachlorophenyl methyl(nitroso)carbamate

Base Information

• Chemical Name: Pentachlorophenyl methyl(nitroso)carbamate
• CAS No.: 80354-52-5
• Molecular Formula: C8H3Cl5N2O3
• Molecular Weight: 352.388
• DSSTox Substance ID: DTXSID50560427
• Wikidata: Q82443574
• Mol file: 80354-52-5.mol

Synonyms:80354-52-5;Pentachlorophenyl methyl(nitroso)carbamate;DTXSID50560427

Chemical Property of Pentachlorophenyl methyl(nitroso)carbamate

Chemical Property:

• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 351.855680
• Heavy Atom Count: 18
• Complexity: 318

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C(=O)OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)N=O

Technology Process of Pentachlorophenyl methyl(nitroso)carbamate

There total 2 articles about Pentachlorophenyl methyl(nitroso)carbamate 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: 94.0%

pentachlorophenyl N-methylcarbamate (2655-08-5) → pentachlorophenyl N-methyl-N-nitrosocarbamate (80354-52-5)

Guidance literature:

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

DOI:10.1021/jm00344a017

Reference yield:

Pentachlorophenol (87-86-5,67471-28-7) → pentachlorophenyl N-methyl-N-nitrosocarbamate (80354-52-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 85 percent / pyridine / 24 h / Ambient temperature

2: 94 percent / pyridine, nitrosyl chloride / 2 h / -20 °C

With pyridine; nitrosylchloride;

DOI:10.1021/jm00344a017

Reference yield: 80.0%

pentachlorophenyl N-methyl-N-nitrosocarbamate (80354-52-5) + 2,2-Dimethyl-5-phenoxymethyl-[1,3]dioxan-5-ylamine (97608-98-5) → C15H21N3O5 (139617-61-1)

Guidance literature:

In N,N-dimethyl-formamide; at 18 - 25 ℃; for 24h;

upstream raw materials:

pentachlorophenyl N-methylcarbamate

Pentachlorophenol

Downstream raw materials:

C₁₅H₂₁N₃O₅

Refernces