S-phenyl 2-aminobenzenecarbothioate

Base Information

• Chemical Name: S-phenyl 2-aminobenzenecarbothioate
• CAS No.: 63940-21-6
• Molecular Formula: C13H11NOS
• Molecular Weight: 229.302
• DSSTox Substance ID: DTXSID20356157
• Nikkaji Number: J3.155.795J
• Wikidata: Q82135366
• Mol file: 63940-21-6.mol

Synonyms:S-phenyl 2-aminobenzenecarbothioate;63940-21-6;Phenyl o-aminothiobenzoate;NIOSH/DG3340000;DTXSID20356157;Benzoic acid, o-aminothio-, phenyl ester;DG33400000;AN-967/25120038

Chemical Property of S-phenyl 2-aminobenzenecarbothioate

Chemical Property:

• PSA: 68.39000
• LogP: 3.78250
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 229.05613515
• Heavy Atom Count: 16
• Complexity: 238

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)SC(=O)C2=CC=CC=C2N

Technology Process of S-phenyl 2-aminobenzenecarbothioate

There total 3 articles about S-phenyl 2-aminobenzenecarbothioate 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: 86.0%

isatoic anhydride (118-48-9) + diphenyldisulfane (882-33-7) → S-phenyl 2-aminobenzothioate (63940-21-6)

Guidance literature:

With sodium dithionite; water; potassium carbonate; In dimethyl sulfoxide; at 60 ℃; for 0.5h; Reagent/catalyst; Solvent; Temperature;

DOI:10.1016/j.tet.2013.01.024

Reference yield: 46.0%

isatoic anhydride (118-48-9) + rongalite (149-44-0) + diphenyldisulfane (882-33-7) → S-phenyl 2-aminobenzothioate (63940-21-6) + 1,2-dihydrobenzo[d][1,3]thiazin-4-one (1423629-97-3)

Guidance literature:

With water; potassium carbonate; In N,N-dimethyl-formamide; at 50 ℃; for 0.5h;

DOI:10.1016/j.tet.2013.01.024

Reference yield:

→ S-phenyl 2-aminobenzothioate (63940-21-6)

Guidance literature:

/BRN= 2716515/;

DOI:10.1021/jo01091a013

upstream raw materials:

isatoic anhydride

rongalite

diphenyldisulfane

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