Tioxolone

Base Information

• Chemical Name: Tioxolone
• CAS No.: 4991-65-5
• Molecular Formula: C7H4O3S
• Molecular Weight: 168.173
• Hs Code.: 2930909090
• European Community (EC) Number: 225-653-0
• NSC Number: 758240
• UNII: S0FAJ1R9CD
• DSSTox Substance ID: DTXSID5045885
• Nikkaji Number: J25.667F
• Wikipedia: Tioxolone
• Wikidata: Q7808755
• NCI Thesaurus Code: C76521
• Metabolomics Workbench ID: 67020
• ChEMBL ID: CHEMBL442687
• Mol file: 4991-65-5.mol

Synonyms:6-hydroxy-1,3(2H)-benzoxathiol-2-one;thioxolone;tioxolon

Chemical Property of Tioxolone

Chemical Property:

• Appearance/Colour: light yellow to beige powder
• Vapor Pressure: 3.02E-06mmHg at 25°C
• Melting Point: 158-160 °C(lit.)
• Refractive Index: 1.718
• Boiling Point: 377.8 °C at 760 mmHg
• PKA: 8.14±0.20(Predicted)
• Flash Point: 182.3 °C
• PSA: 78.68000
• Density: 1.617 g/cm³
• LogP: 1.56010
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: 95% ethanol: soluble50mg/mL, clear to very slightly hazy, colorl
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 167.98811516
• Heavy Atom Count: 11
• Complexity: 183

Purity/Quality:

99% ^*data from raw suppliers

6-Hydroxy-1,3-benzoxathiol-2-one ≥98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 22-36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC2=C(C=C1O)OC(=O)S2
• Uses: 6-Hydroxy-1,3-benzoxathiol-2-one was used in the synthesis of heterocycle-phosphor esters having potential antimicrobial activity. antiseborrhoic
• Therapeutic Function: Antiseborreic, Antifungal, Keratolytic

Technology Process of Tioxolone

There total 5 articles about Tioxolone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 89.0%

2-iminobenzo[d][1,3]oxathiol-6-ol → tioxolone (4991-65-5)

Guidance literature:

With hydrogenchloride; In water; for 0.25h; Heating;

DOI:10.1007/s00044-009-9278-5

Reference yield:

ammonium thiocyanate (1147550-11-5) + recorcinol (108-46-3) → tioxolone (4991-65-5)

Guidance literature:

With water; copper(II) sulfate; anschliessend Erwaermen;

DOI:10.1246/bcsj.29.419 DOI:10.1007/BF00903029

Reference yield:

→ tioxolone (4991-65-5)

Guidance literature:

With hydrogenchloride;

upstream raw materials:

ammonium thiocyanate

recorcinol

water

copper(II) sulfate

Downstream raw materials:

5-fluoro-2-hydroxy-4-isopropoxythiophenol

5-isopropoxy-2-mercaptophenol

5-Isopropoxy-2-methoxymethylsulfanyl-phenol

4-Fluoro-5-isopropoxy-2-(4-methoxy-benzylsulfanyl)-phenol

Refernces