3701-44-8

Basic information

• Product Name: 3-ETHOXYPHENYLISOTHIOCYANATE
• Synonyms: 3-ETHOXYPHENYLISOTHIOCYANATE
• CAS NO: 3701-44-8
• Molecular Formula: C₉H₉NOS
• Molecular Weight: 179.24
• Mol File: 3701-44-8.mol

Chemical Properties

• Boiling Point: 294.629 °C at 760 mmHg
• Flash Point: 131.987 °C
• Appearance: /
• Density: 1.1784 (rough estimate)
• Refractive Index: 1.5270 (estimate)
• Water Solubility: 68.11mg/L(25 oC)
• CAS DataBase Reference: 3-ETHOXYPHENYLISOTHIOCYANATE(CAS DataBase Reference)
• NIST Chemistry Reference: 3-ETHOXYPHENYLISOTHIOCYANATE(3701-44-8)
• EPA Substance Registry System: 3-ETHOXYPHENYLISOTHIOCYANATE(3701-44-8)

Safety Data

• Hazardous Substances Data: 3701-44-8(Hazardous Substances Data)

Usage

Uses

Used in Pharmaceutical Industry:
3-Ethoxyphenylisothiocyanate is used as a key intermediate in the synthesis of various pharmaceuticals. Its ability to introduce the isothiocyanate functional group makes it a valuable component in the development of new drugs and medicinal compounds.
Used in Dye Industry:
In the dye industry, 3-Ethoxyphenylisothiocyanate is utilized for the production of dyes. Its chemical properties allow for the creation of a range of colorants used in various applications, including textiles, plastics, and printing inks.
Used in Organic Synthesis:
3-Ethoxyphenylisothiocyanate is employed as a reagent in organic synthesis, particularly for the introduction of the isothiocyanate functional group. This group is essential for the formation of various organic compounds, contributing to the advancement of chemical research and development.
Used in Anticancer Research:
3-Ethoxyphenylisothiocyanate is studied for its potential as an anticancer agent. Its biological activities are of interest to researchers exploring new treatments for various types of cancer.
Used in Fungicide Development:
As a fungicide, 3-Ethoxyphenylisothiocyanate is being investigated for its potential to control fungal infections and diseases in agriculture and other industries. Its properties may contribute to the development of new and effective fungicidal products.

Upstream product

• 102368-13-8 1,1'-Thiocarbonyldi-2(1H)-pyridone 
• 621-33-0 m-phenetidine 
• 75-15-0 carbon disulfide 

Downstream Products

• 111413-23-1 4-methyl-piperazine-1-carbothioic acid m-phenetidide 
• 64506-44-1 (3-ethoxy-phenyl)-thiourea 
• 109246-35-7 N,N'-bis-(3-ethoxy-phenyl)-thiourea 
• 1042742-10-8 N-(3-ethoxyphenyl)-1,4-dihydro-6-ethoxy-7-(3-hydroxypropoxy)-1-methylindeno[1,2-c]pyrazole-3-amine 
• 1042742-13-1 C₂₉H₃₇N₃O₅ 

Relevant articles and documents

Aminobenzimidazoles and Structural Isomers as Templates for Dual-Acting Butyrylcholinesterase Inhibitors and hCB2R Ligands To Combat Neurodegenerative Disorders

A pharmacophore model for butyrylcholinesterase (BChE) inhibitors was applied to a human cannabinoid subtype 2 receptor (hCB2R) agonist and verified it as a first-generation lead for respective dual-acting compounds. The design, synthesis, and pharmacological evaluation of various derivatives led to the identification of aminobenzimidazoles as second-generation leads with micro- or sub-micromolar activities at both targets and excellent selectivity over hCB1and AChE, respectively. Computational studies of the first- and second-generation lead structures by applying molecular dynamics (MD) on the active hCB2R model, along with docking and MD on hBChE, has enabled an explanation of their binding profiles at the protein levels and opened the way for further optimization. Dual-acting compounds with “balanced” affinities and excellent selectivities could be obtained that represent leads for treatment of both cognitive and pathophysiological impairment occurring in neurodegenerative disorders.