16794-67-5

Basic information

• Product Name: 4-CHLOROBENZOYL ISOTHIOCYANATE
• Synonyms: 4-CHLOROBENZOYL ISOTHIOCYANATE;P-CHLOROBENZOYL ISOTHIOCYANATE;CHLOROBENZOYL ISOTHIOCYANATE;4-Chlorobenzoyl isothiocyate, 98%
• CAS NO: 16794-67-5
• Molecular Formula: C₈H₄ClNOS
• Molecular Weight: 197.64
• Mol File: 16794-67-5.mol
• Article Data: 93

Chemical Properties

• Melting Point: 45 °C
• Boiling Point: 300 °C at 760 mmHg
• Flash Point: 135.2 °C
• Appearance: /
• Density: 1.29 g/cm³
• Vapor Pressure: 0.00115mmHg at 25°C
• Refractive Index: 1.606
• CAS DataBase Reference: 4-CHLOROBENZOYL ISOTHIOCYANATE(CAS DataBase Reference)
• NIST Chemistry Reference: 4-CHLOROBENZOYL ISOTHIOCYANATE(16794-67-5)
• EPA Substance Registry System: 4-CHLOROBENZOYL ISOTHIOCYANATE(16794-67-5)

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: 16794-67-5(Hazardous Substances Data)

Usage

General Description

4-Chlorobenzoyl isothiocyanate is a chemical compound derived from the reaction of 4-Chlorobenzoic acid with thionyl chloride and potassium thiocyanate. It is a highly reactive and versatile compound commonly used in organic synthesis and pharmaceutical research. 4-Chlorobenzoyl isothiocyanate is known for its ability to react with a wide range of nucleophiles, making it useful in the synthesis of various organic compounds, including pharmaceuticals and agrochemicals. Due to its strong reactivity and potential toxicity, proper safety precautions must be followed when handling and using this compound.

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

Upstream product

• 122-01-0 4-chloro-benzoyl chloride 
• 592-87-0 lead(II) thiocyanate 
• 59318-25-1 p-Chlorobenzoylthiochlorosulfit 
• 333-20-0 potassium thioacyanate 
• 540-72-7 sodium thiocyanide 
• 1147550-11-5 ammonium thiocyanate 
• 31143-03-0 4-chlorobenzenecarbothioic acid 
• 74-11-3 para-chlorobenzoic acid 

Downstream Products

• 104847-39-4 (4-chloro-benzoyl)-(piperidine-1-thiocarbonyl)-amine 
• 34840-50-1 4-morpholine 
• 105540-92-9 N-(4-chloro-benzoyl)-N'-[2]pyridyl-thiourea 
• 108621-41-6 N-(4-chloro-benzoyl)-N'-(3-methoxy-phenyl)-thiourea 
• 108620-31-1 N-(4-chloro-benzoyl)-N'-(2-methoxy-phenyl)-thiourea 
• 108620-30-0 N-(4-chloro)benzoyl-N'-(4-tolyl)thiourea 
• 108620-32-2 N-(4-chloro-benzoyl)-N'-(4-methoxy-phenyl)-thiourea 
• 109569-26-8 3-[N'-(4-chloro-benzoyl)-thioureido]-benzoic acid 
• 214326-77-9 N-(4-chloro-benzoyl)-N'-(3,4-dimethyl-phenyl)-thiourea 
• 108474-82-4 N-(4-chloro-benzoyl)-N'-(4-nitro-phenyl)-thiourea 
• 102023-62-1 N,N-diphenyl-N′-(4-chlorobenzoyl)thiourea 
• 108474-81-3 N-(4-chloro-benzoyl)-N'-(2-nitro-phenyl)-thiourea 
• 100873-08-3 N-(4-chloro-benzoyl)-N'-(4-chloro-2-nitro-phenyl)-thiourea 
• 59849-18-2 1-(4-chloro-benzoyl)-3-phenyl-thiourea 

Relevant articles and documents

Synthesis, crystal structure, computational analysis and biological properties of 1-(4-chlorobenzoyl)-3-[2-(2-{2-[3-(4-chlorobenzoyl)-thioureido]-ethoxy}ethoxy)ethyl]-thiourea and its Ni(II) and Cu(II) complexes

A new dianionic ligand, 1-(4-chlorobenzoyl)-3-[2-(2-{2-[3-(4-chlorobenzoyl)-thioureido]-ethoxy}ethoxy)ethyl]-thiourea(CBEDEA), and its Ni(II) and Cu(II) complexes have been synthesized. X-ray single crystal analysis of CBEDEA shows that the molecule cryst

Synthesis and Investigation of the Antibacterial Activity of New Tris-Thiourea Derivatives

An efficient procedure for the preparation of symmetrical tris-thiourea derivatives (5a – 5h) by means of one-pot condensation reaction between available benzoyl chlorides (1a –1h) with potassium thiocyanate (2) and melamine (4) under reflux conditions is

Caffeine catalyzed green synthesis of novel benzo[a][1,3]oxazino[6,5-c]phenazines via a one-pot multi-component sequential protocol in a basic ionic liquid

Caffeine was applied as a green and natural catalyst for the one-pot, four-component sequential condensation between 2-hydroxy-1,4-naphthoquinone, aromatic 1,2-diamines, ammonium thiocyanate and acid chlorides in the presence of a basic ionic liquid (1-butyl-3-methylimidazolium hydroxide) to afford the corresponding benzo[a][1,3]oxazino[6,5-c]phenazine derivatives. In this one-pot transformation, five bonds and two new rings are efficiently formed. This protocol has the advantages of operational simplicity, high yields, easy workup, avoidance of hazardous or toxic catalysts and organic solvents and high chemo- and regioselectivities.

One-pot solvent-free synthesis of novel functionalized ethyl 2-(alkylimino)-4-methyl-3-(alkanoyl)-2,3-dihydrothiazole-5-carboxylates

A green and efficient one-pot two-step synthesis of ethyl 2-(alkylimino)-4-methyl-3-(alkanoyl)-2,3-dihydrothiazole-5-carboxylates from the reaction between acyl chlorides, ammonium thiocyanate, primary alkylamines, and ethyl 2-chloroacetoacetae under mild

Synthesis, Characterization, and Structural Investigations of 1-(3-morpholinopropyl)-3-(4-chlorobenzoyl)thiourea monohydrate and 1-(3-morpholinopropyl)-3-(4-methylbenzoyl)thiourea monohydrate

Two new compounds, 1-(3-morpholinopropyl)-3-(4-chlorobenzoyl)thiourea monohydrate (I) and 1-(3-morpholinopropyl)-3-(4-methylbenzoyl)thiourea monohydrate (II) have been synthesized and characterized by FT-IR, 1H NMR, 13C NMR, and Sing

Synthesis, kinetics and biological assay of some novel aryl bis-thioureas: A potential drug candidates for Alzheimer's disease

A new series of bis-thioureas (4a-4j) was synthesized and characterized through spectroscopic and elemental analysis. The synthesized compounds 4a-4j were subjected to acetylcholinesterase enzyme (AChE) inhibition activity and free radical scavenging activity. The results of AChE inhibition assay were found to be active in inhibiting the target enzyme with different IC50 values. Among all derivatives, the 4 g showed highly potent inhibition potential against AChE enzyme with IC50 value of 0.1761±0.00768 μM, which is several times better than the reference inhibitor neostigmine methylsulfate IC50 2.469±0.069 μM. The initial structure-activity relationship (SAR) of 4 g revealed dual hydrogen bonding ability (donor and acceptor). Moreover, the electronic environment around the aromatic ring also greatly influenced the enzyme inhibition of AChE. To further explore the newly synthesized AChE inhibitors, kinetic studies were carried out to determine the mode of inhibition and it was found to be competitive inhibition. Pharmacokinetic predictions (ADMET parameters) were also evaluated and compounds showed good lead-like potential with little hepatotoxic and no skin-sensitive effects. The molecular docking studies delineated the binding affinity of the ligands with target protein and showed docking scores in the range of -10.3 to -7.6 kcal/mol.

Synthesis and Spectral Characterization of New 2-(5-Aryl-4H-1,2,4-triazol-3-yl)-1H-isoindole-1,3(2H)-dione Derivatives

Abstract: A series of novel 2-(5-aryl-4H-1,2,4-triazol-3-yl)-1H-isoindole-1,3(2H)-diones were synthesized in three steps. In the first step, treatment of substituted benzoyl chlorides with ammonium thiocyanate gave the corresponding benzoyl isothiocyanate