S-methyl p-fluorobenzothioate

Base Information

• Chemical Name: S-methyl p-fluorobenzothioate
• CAS No.: 701-50-8
• Molecular Formula: C8H7FOS
• Molecular Weight: 170.207
• DSSTox Substance ID: DTXSID201228433
• Mol file: 701-50-8.mol

Synonyms:S-methyl p-fluorobenzothioate;701-50-8;DTXSID201228433;Benzenecarbothioic acid, 4-fluoro-, S-methyl ester

Chemical Property of S-methyl p-fluorobenzothioate

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 170.02016418
• Heavy Atom Count: 11
• Complexity: 141

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC(=O)C1=CC=C(C=C1)F

Technology Process of S-methyl p-fluorobenzothioate

There total 3 articles about S-methyl p-fluorobenzothioate 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: 63.0%

methyl thiocyanate (556-64-9) + 4-Fluorobenzoic acid (456-22-4) → methyl fluorobenzenethiocarboxylate (701-50-8)

Guidance literature:

With trifluoroacetic acid; for 2h; Heating;

DOI:10.1007/BF00869524

Reference yield: 62.0%

fluorobenzene (462-06-6) + C2H3OS(1+)*F6Sb(1-) (75626-81-2) → methyl fluorobenzenethiocarboxylate (701-50-8)

Guidance literature:

In liquid sulphur dioxide; at -40 ℃; for 0.333333h;

DOI:10.1021/jo00315a040

Reference yield:

fluorobenzene (462-06-6) + methyl thiochloroformate (18369-83-0) → methyl fluorobenzenethiocarboxylate (701-50-8)

Guidance literature:

With aluminium trichloride;

upstream raw materials:

fluorobenzene

methyl thiochloroformate

methyl thiocyanate

4-Fluorobenzoic acid

Downstream raw materials:

4-Fluorobenzoic acid