78225-78-2

Basic information

• Product Name: 3-NITROBENZOYL ISOTHIOCYANATE
• Synonyms: 3-NITROBENZOYL ISOTHIOCYANATE;3-NITROBENZOYL ISOTHIOCYANATE, TECH
• CAS NO: 78225-78-2
• Molecular Formula: C₈H₄N₂O₃S
• Molecular Weight: 208.19
• Mol File: 78225-78-2.mol
• Article Data: 34

Chemical Properties

• Melting Point: 93 °C
• Boiling Point: 345.8°C at 760 mmHg
• Flash Point: 162.9°C
• Appearance: /
• Density: 1.39g/cm³
• Vapor Pressure: 6E-05mmHg at 25°C
• Refractive Index: 1.641
• CAS DataBase Reference: 3-NITROBENZOYL ISOTHIOCYANATE(CAS DataBase Reference)
• NIST Chemistry Reference: 3-NITROBENZOYL ISOTHIOCYANATE(78225-78-2)
• EPA Substance Registry System: 3-NITROBENZOYL ISOTHIOCYANATE(78225-78-2)

Safety Data

• Hazardous Substances Data: 78225-78-2(Hazardous Substances Data)

Usage

Description

3-NITROBENZOYL ISOTHIOCYANATE, with the molecular formula C8H4N2O3S, is a yellow crystalline solid that is widely used in organic synthesis and as a reagent in chemical reactions. It is known for its strong and pungent odor and is often utilized as a functional group in pharmaceuticals and agrochemicals. Furthermore, it serves as a valuable research tool in the study of organic compounds and their reactions.

Uses

Used in Organic Synthesis:
3-NITROBENZOYL ISOTHIOCYANATE is used as a key intermediate in the synthesis of various organic compounds, contributing to the formation of complex molecules and enhancing the development of novel chemical entities.
Used in Pharmaceutical Industry:
In the pharmaceutical industry, 3-NITROBENZOYL ISOTHIOCYANATE is used as a functional group in the development of new drugs, playing a crucial role in the design and synthesis of potential therapeutic agents.
Used in Agrochemicals:
3-NITROBENZOYL ISOTHIOCYANATE is also employed in the agrochemical sector, where it serves as a functional group in the creation of pesticides and other agricultural chemicals, helping to improve crop protection and yield.
Used as a Research Tool:
3-NITROBENZOYL ISOTHIOCYANATE is utilized as a research tool in academic and industrial laboratories, where it aids in the investigation of organic compounds and their reactions, furthering the understanding of chemical behavior and properties.
Safety Precautions:
Due to its potential reactivity and toxic nature, it is essential to take proper precautions while handling and storing 3-NITROBENZOYL ISOTHIOCYANATE to ensure the safety of individuals and the environment.

InChI:InChI=1/C8H4N2O3S/c11-8(9-5-14)6-2-1-3-7(4-6)10(12)13/h1-4H

Upstream product

• 1147550-11-5 ammonium thiocyanate 
• 121-92-6 3-nitrobenzoic acid 
• 333-20-0 potassium thioacyanate 
• 121-90-4 m-nitrobenzoic acid chloride 
• 592-87-0 lead(II) thiocyanate 

Downstream Products

• 127019-54-9 3-Nitro-N-ureidocarbothioyl-benzamide 
• 143100-23-6 N-(m-nitro-benzoylthiourea)-α-naphthalen-acetylhydrazine 
• 1628342-22-2 (R)-2-amino-3-(((3-nitrobenzoyl)carbamothioyl)thio)propanoic acid 
• 645-09-0 3-nitrobenzamide 
• 380452-20-0 1-(3-nitrobenzoyl)-3-(3-aminosulfonylphenyl)thiourea 

Relevant articles and documents

Synthesis of novel acylthioureas bearing naphthoquinone moiety as dual sensor for high-performance naked-eye colorimetric and fluorescence detection of CN? and F? ions and its application in water and food samples

In this study, six new acylthiourea, bearing naphthoquinone moiety, sensors were synthesized in high yield (88–96%) and characterized using 1H/13C NMR, FT-IR and HRMS techniques. All synthesized sensors (4a-f) showed shifts in absorb

Analysis of the structural, spectroscopic, and molecular electrostatic potential (MESP) of (amino)carbonothionyl (nitro)benzamide derivatives

This study examined the structural and spectroscopic properties of ten synthesized derivatives of carbonothionylbenzamide. These nitro group based molecules are five meta- (named M) and five para- (named P) compounds. These compounds showed no significant

Novel N-Acyl-1H-imidazole-1-carbothioamides: Design, Synthesis, Biological and Computational Studies

The present study reports the convenient synthesis, spectroscopic characterization, bio-assays and computational evaluation of a novel series of N-acyl-1H-imidazole-1-carbothioamides. The screened derivatives displayed excellent antioxidant activity, moderate antibacterial and antifungal potential. The screened derivatives were found to be highly biocompatible against hRBCs. Molecular docking ascertained the mechanism and mode of action towards the molecular target delineating that ligands and complexes were stabilized at the active site by electrostatic and hydrophobic forces in accordance to the corresponding experimental results. Docking simulation provided additional information about the possibilities of inhibitory potential of the compounds against RNA. Computational evaluation predicted that N-acyl-1H-imidazole-1-carbothioamides 5c and 5g can serve as potential surrogates for hit to lead generation and design of novel antioxidant and antibacterial agents.