288-16-4

Basic information

• Product Name: Isothiazole
• Synonyms: Isothiazole;1,2-thiazole;2-Azathiophene;EOS-61208
• CAS NO: 288-16-4
• Molecular Formula: C₃H₃NS
• Molecular Weight: 85.13
• Product Categories: Pharmaceutical raw material
• Mol File: 288-16-4.mol
• Article Data: 1

Chemical Properties

• Melting Point: 176 °C (decomp)(Solv: water (7732-18-5))
• Boiling Point: 114°C(lit.)
• Flash Point: -31.787 °C
• Appearance: /
• Density: 1.1566 (rough estimate)
• Vapor Pressure: 908mmHg at 25°C
• Refractive Index: 1.5280 to 1.5320
• Storage Temp.: Sealed in dry,Store in freezer, under -20°C
• Solubility: Chloroform, Ethyl Acetate
• PKA: 4.00±0.12(Predicted)
• CAS DataBase Reference: Isothiazole(CAS DataBase Reference)
• NIST Chemistry Reference: Isothiazole(288-16-4)
• EPA Substance Registry System: Isothiazole(288-16-4)

Safety Data

• RIDADR: UN 1993 3/PG II
• HazardClass: 3
• PackingGroup: II
• Hazardous Substances Data: 288-16-4(Hazardous Substances Data)

Usage

Description

Isothiazole is a heterocyclic compound featuring a five-membered ring with one nitrogen and one sulfur atom. It is known for its unique chemical properties and serves as a valuable intermediate in the synthesis of various biologically active compounds.

Uses

Used in Pharmaceutical Industry:
Isothiazole is used as a building block for the synthesis of pharmaceutical drugs, such as ziprasidone (Z485000) and perospirone (P288900), due to its ability to contribute to the development of complex compounds with significant biological activity. This makes it a crucial component in the creation of medications that address various health conditions.

InChI:InChI=1/C3H3NS/c1-2-4-5-3-1/h1-3H

Upstream product

• 3034-53-5 2-bromo-1,3-thiazole 

Downstream Products

• 39254-70-1 (5-chloro-2-nitro-phenyl)-isothiazol-5-yl-methanol 
• 3684-00-2 5-Acetyl-isothiazol 
• 38769-54-9 2-Benzyl-isothiazolium - Bromid 
• 17265-42-8 (4-chloro-phenyl)-isothiazol-5-yl-methanol 
• 38769-56-1 2-Benzyl-isothiazolium - Iodid 
• 38769-62-9 2-Phenylacyl-isothiazolium - Bromid 
• 56615-19-1 2-(5-Isothiazolyl)-2-propanol 
• 24340-77-0 4-bromo-1,2-thiazole 
• 10271-91-7 isothiazol-3-yl-acetic acid 
• 118173-45-8 Isothiazol-5-yl-(4-methoxy-phenyl)-phenyl-methanol 
• 101988-13-0 α,α-Diphenyl-5-isothiazolemethanol 
• 118173-48-1 (2-Chloro-phenyl)-isothiazol-5-yl-phenyl-methanol 
• 90672-90-5 Isothiazol-5-yl-(4-pentyl-phenyl)-methanol 
• 118173-46-9 Isothiazol-5-yl-phenyl-(4-trifluoromethyl-phenyl)-methanol 

Relevant articles and documents

PHOTOLYSIS OF BROMOTHIAZOLES IN HYDROGEN-DONATING SOLVENTS. A THEORETICAL STUDY AND PHYSICAL PROPERTIES OF BROMOTHIAZOLES

Uv irradiation of bromothiazoles in various organic solvents (methanol, ether, cyclohexane) produces thiazole and the isomeric isothiazole as the main reaction products.The reactivity of monobromothiazoles in this reaction decreases in the order: 2-bromothiazole > 5-bromothiazole >> 4-bromothiazole.The PPP (LCI-SCF-MO) calculations of bromothiazoles were used to interpret and discuss their various properties.The uv, NMR, and mass spectra of bromothiazoles were measured.