28115-85-7

Basic information

• Product Name: 2-METHYLBENZOYL ISOTHIOCYANATE
• Synonyms: 2-METHYLBENZOYL ISOTHIOCYANATE;Benzoyl isothiocyanate, 2-Methyl-;2-Methylbenzoyl isothiocyate, 98%
• CAS NO: 28115-85-7
• Molecular Formula: C₉H₇NOS
• Molecular Weight: 177.22
• Mol File: 28115-85-7.mol
• Article Data: 13

Chemical Properties

• Boiling Point: 148 °C
• Flash Point: 124.4°C
• Appearance: /
• Density: 1.18
• Vapor Pressure: 0.00343mmHg at 25°C
• Refractive Index: 1.576
• CAS DataBase Reference: 2-METHYLBENZOYL ISOTHIOCYANATE(CAS DataBase Reference)
• NIST Chemistry Reference: 2-METHYLBENZOYL ISOTHIOCYANATE(28115-85-7)
• EPA Substance Registry System: 2-METHYLBENZOYL ISOTHIOCYANATE(28115-85-7)

Safety Data

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• RIDADR: 2810
• HazardClass: IRRITANT-HARMFUL
• Hazardous Substances Data: 28115-85-7(Hazardous Substances Data)

Usage

General Description

2-Methylbenzoyl isothiocyanate is a chemical compound with the formula C9H7NOS. It is a yellow liquid with a strong, pungent odor, and is commonly used in the synthesis of pharmaceuticals and organic compounds. This chemical is also known for its insecticidal and bactericidal properties, making it useful in pest control and antimicrobial applications. Additionally, 2-Methylbenzoyl isothiocyanate has been studied for its potential in cancer treatment, as it has demonstrated cytotoxic effects on cancer cells. However, it should be handled with caution due to its irritant and toxic properties.

InChI:InChI=1/C9H7NOS/c1-7-4-2-3-5-8(7)9(11)10-6-12/h2-5H,1H3

Upstream product

• 118-90-1 ortho-methylbenzoic acid 
• 1858-25-9 phosphoryl-isothiocyanate 
• 333-20-0 potassium thioacyanate 
• 933-88-0 ortho-toluoyl chloride 
• 540-72-7 sodium thiocyanide 

Downstream Products

• 93326-10-4 N-(4-benzoyl-[1,2,3]thiadiazol-5-yl)-2-methyl-benzamide 
• 93870-11-2 N-[4-(4-methoxy-benzoyl)-[1,2,3]thiadiazol-5-yl]-2-methyl-benzamide 
• 138712-71-7 2-Methyl-N-(3-methyl-ureidocarbothioyl)-benzamide 
• 333740-98-0 C₁₅H₁₃ClN₂OS 
• 333741-00-7 C₁₅H₁₃ClN₂OS 
• 333740-79-7 C₁₆H₁₆N₂OS 
• 333740-80-0 1-(2-methylbenzoyl)-3-(3-methylphenyl)thiourea 
• 333740-96-8 C₁₆H₁₆N₂O₂S 
• 428456-55-7 N-(2-methylbenzoyl)-N'-(4-nitrophenyl)thiourea 
• 94574-34-2 2-methyl-N-[4-(3-nitro-benzoyl)-[1,2,3]thiadiazol-5-yl]-benzamide 
• 93327-35-6 2-methyl-N-[4-(4-nitro-benzoyl)-[1,2,3]thiadiazol-5-yl]-benzamide 

Relevant articles and documents

Synthesis, characterization, antimicrobial, antioxidant and computational evaluation of N-acyl-morpholine-4-carbothioamides

Abstract: The present research paper reports the convenient synthesis, successful characterization, in vitro antibacterial, antifungal, antioxidant potency and biocompatibility of N-acyl-morpholine-4-carbothioamides (5a–5j). The biocompatible derivatives were found to be highly active against the tested bacterial and fungal strains. Moreover, some of the screened N-acyl-morpholine-4-carbothioamides exhibited excellent antioxidant potential. Docking simulation provided additional information about possibilities of their inhibitory potential against RNA. It has been predicted by in silico investigation of the binding pattern that compounds 5a and 5j can serve as the potential surrogate for design of novel and potent antibacterial agents. The results for the in vitro bioassays were promising with the identification of compounds 5a and 5j as the lead and selective candidate for RNA inhibition. Results of the docking computations further ascertained the inhibitory potential of compound 5a. Based on the in silico studies, it can be suggested that compounds 5a and 5j can serve as a structural model for the design of antibacterial agents with better inhibitory potential. Graphic abstract: Binding mode of compound 5j inside the active site of RNA in 3D space. 5j displayed highest antibacterial potential than the reference drug ampicillin with ZOI 10.50?mm against Staphylococcus aureus. 5j also displayed highest antifungal potential than the reference drug amphotericin B with ZOI 18.20?mm against Fusarium solani.[Figure not available: see fulltext.].

Synthesis, crystal structure, spectral and electrochemical characterization, DNA binding and free radical scavenging studies of ferrocene-based thioureas

Thioureas are important building blocks in medicinal chemistry; ferrocenes as highly hydrophobic moieties induce very interesting qualities in medicinal compounds. In this article, we have synthesized four ferrocene incorporated N,N′-disubstituted benzoyl

Synthesis, structural characterization and quantum chemical calculations on 1-(isomeric methylbenzoyl)-3-(4-trifluoromethylphenyl)thioureas

The 1-(isomeric methylbenzoyl)-3-(4-trifluoromethylphenyl)thioureas (1–3) have been synthesized using the reaction of 2-methylbenzoyl isothiocyanate, 3-methylbenzoyl isothiocyanate and 4-methylbenzoyl isothiocyanate with 4-aminotrifluorotoluene in dry tet