4-Nitrophenyl dimethyldithiocarbamate

Base Information

• Chemical Name: 4-Nitrophenyl dimethyldithiocarbamate
• CAS No.: 16913-63-6
• Molecular Formula: C9H10 N2 O2 S2
• Molecular Weight: 242.323
• Hs Code.: 2930909090
• European Community (EC) Number: 240-962-0
• NSC Number: 127879
• DSSTox Substance ID: DTXSID30168662
• Nikkaji Number: J318.301G
• Wikidata: Q83038285
• Mol file: 16913-63-6.mol

Synonyms:4-Nitrophenyl dimethyldithiocarbamate;16913-63-6;(4-nitrophenyl) N,N-dimethylcarbamodithioate;EINECS 240-962-0;NSC127879;NIOSH/FA0825000;DTXSID30168662;p-Nitrophenyl dimethyldithiocarbamate;NSC 127879;NSC-127879;TL-1054;LS-49537;FA08250000;Carbamic acid, dimethyldithio-, p-nitrophenyl ester;N,N-Dimethyldithiocarbamic acid 4-nitrophenyl ester;Carbamothiolthionic acid, N,N-dimethyl-, 4-nitrophenyl ester

Chemical Property of 4-Nitrophenyl dimethyldithiocarbamate

Chemical Property:

• Vapor Pressure: 1.21E-05mmHg at 25°C
• Boiling Point: 369.2°Cat760mmHg
• PKA: 0.66±0.50(Predicted)
• Flash Point: 177.1°C
• PSA: 106.45000
• Density: 1.36g/cm³
• LogP: 3.05660
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 242.01836991
• Heavy Atom Count: 15
• Complexity: 245

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)C(=S)SC1=CC=C(C=C1)[N+](=O)[O-]

Technology Process of 4-Nitrophenyl dimethyldithiocarbamate

There total 5 articles about 4-Nitrophenyl dimethyldithiocarbamate 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: 80.0%

p-nitrobenzene iodide (636-98-6) + Thiram (137-26-8,93196-73-7) → dimethyl-dithiocarbamic acid 4-nitro-phenyl ester (16913-63-6)

Guidance literature:

With copper(I) oxide; caesium carbonate; In dimethyl sulfoxide; at 80 ℃; for 18h; Sealed tube;

DOI:10.1021/acs.orglett.7b02911

Reference yield: 80.0%

Thiram (137-26-8,93196-73-7) + 4-nitrophenylboronic acid (24067-17-2) → dimethyl-dithiocarbamic acid 4-nitro-phenyl ester (16913-63-6)

Guidance literature:

With pyridine; copper(I) oxide; In N,N-dimethyl-formamide; at 100 ℃;

DOI:10.1002/ejoc.201701757

Reference yield:

4-nitrobenzenediazonium chloride (100-05-0) + Oxo-phenylamino-acetyl azide → dimethyl-dithiocarbamic acid 4-nitro-phenyl ester (16913-63-6)

Guidance literature:

With water; Kochen des Reaktionsprodukts mit Aethanol;

DOI:10.1021/ja01342a045

upstream raw materials:

4-nitrobenzenediazonium chloride

4-chlorobenzonitrile

sodium dimethyldithiocarbamate

p-nitrobenzene iodide

Downstream raw materials:

1-(4-chlorophenylthio)-4-nitrobenzene

Refernces

• 1、 Xu, Wan,Gao, Fan,Dong, Zhi-Bing. "Copper-Catalyzed S-Arylation Starting from Arylboronic Acids and Tetraalkylthiuram Disulfide". . p. 821 - 828. Retrieved 2018/02/21.