Thiocarbanilic acid S-(2-hydroxyethyl) ester

Base Information

• Chemical Name: Thiocarbanilic acid S-(2-hydroxyethyl) ester
• CAS No.: 5628-90-0
• Molecular Formula: C9H11NO2S
• Molecular Weight: 197.258
• DSSTox Substance ID: DTXSID70971718
• Nikkaji Number: J42.864G
• Wikidata: Q82955294
• Mol file: 5628-90-0.mol

Synonyms:5628-90-0;Thiocarbanilic acid S-(2-hydroxyethyl) ester;2-Hydroxyethyl thiolcarbanilate;BRN 3259537;CARBANILIC ACID, THIO-, S-(2-HYDROXYETHYL) ESTER;3-12-00-00851 (Beilstein Handbook Reference);DTXSID70971718;LS-51551;Phenylthiocarbamic acid s-(2-hydroxyethyl)ester;Phenylthiocarbamic acid S-(2-hydroxyethyl) ester;S-(2-Hydroxyethyl) hydrogen phenylcarbonimidothioate

Chemical Property of Thiocarbanilic acid S-(2-hydroxyethyl) ester

Chemical Property:

• Vapor Pressure: 3.37E-08mmHg at 25°C
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 78.79000
• Density: 1.31g/cm³
• LogP: 3.75210
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 197.05104977
• Heavy Atom Count: 13
• Complexity: 158

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NC(=O)SCCO

Technology Process of Thiocarbanilic acid S-(2-hydroxyethyl) ester

There total 6 articles about Thiocarbanilic acid S-(2-hydroxyethyl) ester 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: 90.0%

N-phenyl-1,2,4-dithiazolidine-3,5-dione (21597-12-6) + 2-hydroxyethanethiol (60-24-2) → bis(2-hydroxyethyl) disulfide (1892-29-1) + phenyl-thiocarbamic acid S-(2-hydroxy-ethyl ester) (5628-90-0)

Guidance literature:

In aq. phosphate buffer; acetonitrile;

DOI:10.1021/acs.joc.0c00559

Reference yield: 79.0%

bis(2-hydroxyethyl) disulfide (1892-29-1) + phenyl isocyanate (103-71-9) → phenyl-thiocarbamic acid S-(2-hydroxy-ethyl ester) (5628-90-0)

Guidance literature:

bis(2-hydroxyethyl) disulfide; With aluminium trichloride; zinc; In water; acetonitrile; at 65 ℃; for 1.5h;

phenyl isocyanate; In water; acetonitrile; at 65 ℃; for 0.416667h;

DOI:10.1246/cl.2005.1330

Reference yield: 71.0%

N-methyl-N'-phenyl-N-nitrosourea (21561-99-9) + 2-hydroxyethanethiol (60-24-2) → phenyl-thiocarbamic acid S-(2-hydroxy-ethyl ester) (5628-90-0)

Guidance literature:

In acetonitrile; at 60 ℃; for 0.5h;

DOI:10.1246/bcsj.58.2143

upstream raw materials:

N-methyl-N'-phenyl-N-nitrosourea

2-hydroxyethanethiol

phenyl isocyanate

bis(2-hydroxyethyl) disulfide

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