66090-36-6

Basic information

• Product Name: 3-CHLOROBENZOYL ISOTHIOCYANATE
• Synonyms: 3-CHLOROBENZOYL ISOTHIOCYANATE;3-Chlorobenzoyl isothiocyate, 98%
• CAS NO: 66090-36-6
• Molecular Formula: C₈H₄ClNOS
• Molecular Weight: 197.64
• Mol File: 66090-36-6.mol
• Article Data: 27

Chemical Properties

• Boiling Point: 140°C/6mm
• Flash Point: 136.3 °C
• Appearance: /
• Density: 1.29 g/cm³
• Vapor Pressure: 0.00103mmHg at 25°C
• Refractive Index: 1.606
• CAS DataBase Reference: 3-CHLOROBENZOYL ISOTHIOCYANATE(CAS DataBase Reference)
• NIST Chemistry Reference: 3-CHLOROBENZOYL ISOTHIOCYANATE(66090-36-6)
• EPA Substance Registry System: 3-CHLOROBENZOYL ISOTHIOCYANATE(66090-36-6)

Safety Data

• Hazard Codes: Xi,C
• Statements: 20/21/22-34
• Safety Statements: 26-36/37/39
• RIDADR: 2927
• HazardClass: IRRITANT, CORROSIVE
• Hazardous Substances Data: 66090-36-6(Hazardous Substances Data)

Usage

General Description

3-Chlorobenzoyl isothiocyanate is a chemical compound with the molecular formula C8H4ClNOS. It is a colorless to pale yellow liquid that is commonly used in organic synthesis and as a reagent in biochemical and pharmaceutical research. 3-CHLOROBENZOYL ISOTHIOCYANATE is known for its ability to react with amines and amino acids, forming stable thioamide derivatives, and it is often employed in the creation of thiopeptides and various other bioactive molecules. Additionally, 3-Chlorobenzoyl isothiocyanate exhibits potent insecticidal and fungicidal properties and is utilized in the development of pesticides and herbicides. Due to its versatile reactivity, this compound has found applications in diverse fields ranging from medicinal chemistry to agrochemical development.

InChI:InChI=1/C8H4ClNOS/c9-7-3-1-2-6(4-7)8(11)10-5-12/h1-4H

Upstream product

• 618-46-2 m-Chlorobenzoyl chloride 
• 333-20-0 potassium thioacyanate 
• 535-80-8 3-chlorobenzoate 
• 540-72-7 sodium thiocyanide 
• 1147550-11-5 ammonium thiocyanate 
• 345647-21-4 C₁₃H₁₉ClO₂Si 

Downstream Products

• 958449-46-2 C₂₂H₁₈Cl₂N₈O₄S₅ 
• 56437-96-8 1-(m-chlorobenzoyl)-3-phenylthiourea 
• 1132644-01-9 3-chloro-N-(3'-chlorobiphenyl-4-ylcarbamothioyl)benzamide 
• 288083-54-5 C₁₇H₁₃ClN₂O₂S 
• 1251950-07-8 C₂₀H₁₅ClN₄O₂S₂ 
• 812686-51-4 3-chloro-N-((4-sulfamoylphenyl)carbamothioyl)benzamide 
• 1278585-96-8 4β-[3-(3-chlorobenzoyl)thioureido]-4'-O-demethyl-4-desoxypodophyllotoxin 
• 347325-61-5 N-(4-bromophenylcarbamothioyl)-3-chlorobenzamide 
• 347326-71-0 1-(3-chlorobenzoyl)-3-(3,4-dichlorophenyl)thiourea 

Relevant articles and documents

Staphylococcus aureus rnpa inhibitors: Computational-guided design, synthesis and initial biological evaluation

Antibiotic resistance is spreading worldwide and it has become one of the most important issues in modern medicine. In this context, the bacterial RNA degradation and processing machinery are essential processes for bacterial viability that may be exploited for antimicrobial therapy. In Staphylococcus aureus, RnpA has been hypothesized to be one of the main players in these mech-anisms. S. aureus RnpA is able to modulate mRNA degradation and complex with a ribozyme (rnpB), facilitating ptRNA maturation. Corresponding small molecule screening campaigns have recently identified a few classes of RnpA inhibitors, and their structure activity relationship (SAR) has only been partially explored. Accordingly, in the present work, using computational modeling of S. aureus RnpA we identified putative crucial interactions of known RnpA inhibitors, and we used this information to design, synthesize, and biologically assess new potential RnpA inhibitors. The present results may be beneficial for the overall knowledge about RnpA inhibitors belonging to both RNPA2000-like thiosemicarbazides and JC-like piperidine carboxamides molecular classes. We evaluated the importance of the different key moieties, such as the dichlorophenyl and the piperidine of JC2, and the semithiocarbazide, the furan, and the i-propylphenyl ring of RNPA2000. Our efforts could provide a foundation for further computational-guided investigations.

Synthesis of Novel Tris-1,2,4-triazole Derivatives and Their Antibacterial Activity

Abstract: A series of novel 3,3′,3″-[1,3,5-triazine-2,4,6-triyltris(azanediyl)]tris(5-aryl-1H-1,2,4-triazole-1-carbothioamide) derivatives were designed and synthesized through reaction of new tris-thiourea derivatives with thiosemicarbazide and sodium hy

Synthesis, characterization and biological activity of some dithiourea derivatives

Novel dithiourea derivatives have been designed as HIV-1 protease inhibitors using Autodock 4.2, synthesized and characterized by spectroscopic methods and microanalysis. 1-(3-Bromobenzoyl)-3-[2-({[(3-bromophenyl)formami-do]methanethioyl}amino)phenyl]thio