[(2-Methylphenyl)sulfanyl]acetate

Base Information

• Chemical Name: [(2-Methylphenyl)sulfanyl]acetate
• CAS No.: 18619-15-3
• Molecular Formula: C9H10O2S
• Molecular Weight: 182.243
• DSSTox Substance ID: DTXSID50940048
• Wikidata: Q82916618
• Mol file: 18619-15-3.mol

Synonyms:DTXSID50940048;[(2-methylphenyl)sulfanyl]acetate

Chemical Property of [(2-Methylphenyl)sulfanyl]acetate

Chemical Property:

• Vapor Pressure: 0.000206mmHg at 25°C
• Melting Point: 107-108 °C
• Refractive Index: 1.596
• Boiling Point: 313.8 °C at 760 mmHg
• PKA: 3.76±0.10(Predicted)
• Flash Point: 143.6 °C
• PSA: 65.43000
• Density: 1.23 g/cm³
• LogP: 0.83700
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 181.03232570
• Heavy Atom Count: 12
• Complexity: 153

Purity/Quality:

99% ^*data from raw suppliers

[(2-methylphenyl)thio]aceticacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=CC=C1SCC(=O)[O-]

Technology Process of [(2-Methylphenyl)sulfanyl]acetate

There total 5 articles about [(2-Methylphenyl)sulfanyl]acetate 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:

C9H10O2S*C5H5N*Br3H → [(2-Methylphenyl)sulfanyl]acetic acid (18619-15-3) + pyridinium hydrobromide perbromide (39416-48-3)

Guidance literature:

In water; acetic acid; at 19.9 - 44.9 ℃; Equilibrium constant;

DOI:10.1002/poc.610080607

Reference yield:

chloroacetic acid (79-11-8) + 2-thiocresol (137-06-4) → [(2-Methylphenyl)sulfanyl]acetic acid (18619-15-3)

Guidance literature:

With sodium hydroxide;

Reference yield:

o-toluene-diazonium chloride (2028-34-4) + mercaptoacetic acid (68-11-1) → [(2-Methylphenyl)sulfanyl]acetic acid (18619-15-3)

Guidance literature:

With sodium acetate; man fuehrt die o-Toluoldiazothioglykolsaeure in das Natriumsalz ueber und verkocht dieses mit Wasser;

upstream raw materials:

o-toluene-diazonium chloride

mercaptoacetic acid

1-methyl-2-thiocyanatobenzene

chloroacetic acid

Downstream raw materials:

(toluene-2-sulfonyl)-acetic acid

(4-bromo-2-methyl-phenylsulfanyl)-acetic acid

<(2-Methylphenyl)thio>acetic acid methyl ester

ethyl 2-<(2'-methylphenyl)sulfanyl>ethanoate