3529-87-1

Basic information

• Product Name: 4-PHENOXYPHENYL ISOTHIOCYANATE
• Synonyms: SALOR-INT L308293-1EA;4-PHENOXYPHENYL ISOTHIOCYANATE;1-ISOTHIOCYANATO-4-PHENOXY-BENZENE;Benzene, 1-isothiocyanato-4-phenoxy-;4-Phenoxyphenyl isothiocyate, 98%
• CAS NO: 3529-87-1
• Molecular Formula: C₁₃H₉NOS
• Molecular Weight: 227.28
• EINECS: 604-604-1
• Mol File: 3529-87-1.mol
• Article Data: 6

Chemical Properties

• Melting Point: 42 °C
• Boiling Point: 351.4 °C at 760 mmHg
• Flash Point: 166.3 °C
• Appearance: /
• Density: 1.11 g/cm³
• Vapor Pressure: 8.37E-05mmHg at 25°C
• Refractive Index: 1.59
• Storage Temp.: Keep Cold
• CAS DataBase Reference: 4-PHENOXYPHENYL ISOTHIOCYANATE(CAS DataBase Reference)
• NIST Chemistry Reference: 4-PHENOXYPHENYL ISOTHIOCYANATE(3529-87-1)
• EPA Substance Registry System: 4-PHENOXYPHENYL ISOTHIOCYANATE(3529-87-1)

Safety Data

• Hazard Codes: T
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• RIDADR: 2811
• HazardClass: KEEP COLD, LACHRYMATOR, TOXIC
• Hazardous Substances Data: 3529-87-1(Hazardous Substances Data)

Usage

General Description

4-Phenoxyphenyl isothiocyanate is a chemical compound that is used in various industrial applications. It is a yellow crystalline solid that is insoluble in water and has a strong, pungent odor. 4-PHENOXYPHENYL ISOTHIOCYANATE is commonly used as a pesticide and herbicide, as well as in the synthesis of other chemical compounds. It is also used as an intermediate in the production of pharmaceuticals and agrochemicals. 4-Phenoxyphenyl isothiocyanate is a potent irritant and should be handled with extreme care, as it can cause skin and eye irritation, respiratory problems, and other adverse health effects. Its use is regulated and proper safety precautions should be taken when handling this chemical.

InChI:InChI=1/C13H9NOS/c16-10-14-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H

Upstream product

• 139-59-3 4-phenoxyanilin 
• 108-95-2 phenol 
• 350-46-9 4-Fluoronitrobenzene 
• 75-15-0 carbon disulfide 
• 463-71-8 thiophosgene 
• 73166-61-7 4-phenoxyaniline hydrochloride 
• 620-88-2 4-nitrophenyl phenyl ether 

Downstream Products

• 76839-21-9 1-(4-phenoxyphenyl)-2-thiourea 
• 908380-90-5 3-hydroxy-4-cyano-5-(4-phenoxyphenylamino)isothiazole 
• 1449697-35-1 C₁₄H₁₅N₅O₂S₂ 
• 1449697-55-5 C₃₀H₂₂N₆O₂S₃ 
• 36612-41-6 1,1-Diethyl-3-(4-phenoxy-phenyl)-thiourea 

Relevant articles and documents

Structural optimization and structure–activity relationship of 4-thiazolidinone derivatives as novel inhibitors of human dihydroorotate dehydrogenase

Human dihydroorotate dehydrogenase (hDHODH), one of the attractive targets for the development of immunosuppressive drugs, is also a potential target of anticancer drugs and anti-leukemic drugs. The development of promising hDHODH inhibitors is in high demand. Based on the unique binding mode of our previous reported 4-thiazolidinone derivatives, via molecular docking method, three new series 4-thiazolidinone derivatives were designed and synthesized as hDHODH inhibitors. The preliminary structure–activity relationship was investigated. Compound 9 of biphenyl series and compound 37 of amide series displayed IC50 values of 1.32 μM and 1.45 μM, respectively. This research will provide valuable reference for the research of new structures of hDHODH inhibitors.

Synthesis and evaluation of frentizole-based indolyl thiourea analogues as MAO/ABAD inhibitors for Alzheimer's disease treatment

Alzheimer's disease (AD) is a neurodegenerative disorder associated with an excessive accumulation of amyloid-beta peptide (Aβ). Based on the multifactorial nature of AD, preparation of multi-target-directed ligands presents a viable option to address more pathological events at one time. A novel class of asymmetrical disubstituted indolyl thioureas have been designed and synthesized to interact with monoamine oxidase (MAO) and/or amyloid-binding alcohol dehydrogenase (ABAD). The design combines the features of known MAO inhibitors scaffolds (e.g. rasagiline or ladostigil) and a frentizole moiety with potential to interact with ABAD. Evaluation against MAO identified several compounds that inhibited in the low to moderate micromolar range. The most promising compound (19) inhibited human MAO-A and MAO-B with IC50values of 6.34 μM and 0.30 μM, respectively. ABAD activity evaluation did not show any highly potent compound, but the compound series allowed identification of structural features to assist the future development of ABAD inhibitors. Finally, several of the compounds were found to be potent inhibitors of horseradish peroxidase (HRP), preventing the use of the Amplex Red assay to detect hydrogen peroxide produced by MAO, highlighting the need for serious precautions when using an enzyme-coupled assay.

GLYT2 MODULATORS

α-, β-, and γ-amino acid derivatives of formula I are disclosed as selective GlyT2 inhibitors for the treatment of central nervous system (CNS) conditions such as muscle spasticity, tinnitus, epilepsy and neuropathic pain. Formula I