(4-Methylphenylthio)acetone

Base Information

• Chemical Name: (4-Methylphenylthio)acetone
• CAS No.: 1200-13-1
• Molecular Formula: C10H12 O S
• Molecular Weight: 180.271
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID60381584
• Nikkaji Number: J989.598A
• Wikidata: Q82172486
• Mol file: 1200-13-1.mol

Synonyms:(4-Methylphenylthio)acetone;1200-13-1;1-[(4-Methylphenyl)thio]acetone;1-(p-Tolylthio)propan-2-one;1-[(4-methylphenyl)sulfanyl]propan-2-one;1-(4-methylphenyl)sulfanylpropan-2-one;2-Propanone,1-[(4-methylphenyl)thio]-;2-Propanone, 1-[(4-methylphenyl)thio]-;1-(p-Tolylthio)acetone;SCHEMBL787870;DTXSID60381584;1-(p-tolyl sulfanyl)propan-2-one;1-(p-tolylsulfanyl)-propan-2-one;BAA20013;?(4-METHYLPHENYLTHIO)ACETONE;MFCD00052713;AKOS005199223;FS-1059;CS-0281436;FT-0604791;1-[(4-Methylphenyl)thio]acetone, AldrichCPR;EN300-85831

Chemical Property of (4-Methylphenylthio)acetone

Chemical Property:

• Vapor Pressure: 0.0081mmHg at 25°C
• Melting Point: 96 °C
• Refractive Index: 1.5620
• Boiling Point: 96 °C
• Flash Point: 96-98°C/0.1mm
• PSA: 42.37000
• Density: 1.08g/cm³
• LogP: 2.67610
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 180.06088618
• Heavy Atom Count: 12
• Complexity: 148

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-[(4-Methylphenyl)thio]acetone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)SCC(=O)C

Technology Process of (4-Methylphenylthio)acetone

There total 20 articles about (4-Methylphenylthio)acetone 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: 99.0%

di(p-tolyl) disulfide (103-19-5) + acetylacetone (123-54-6,81235-32-7) → 1-(p-tolylsulfanyl)propan-2-one (1200-13-1)

Guidance literature:

With oxygen; copper(II) acetate monohydrate; caesium carbonate; In acetonitrile; at 130 ℃; for 16h; Sealed tube;

DOI:10.1002/adsc.201300566

Reference yield: 96.0%

S-(4-methylphenyl)isothiouronium chloride + acetylacetone (123-54-6,81235-32-7) → 1-(p-tolylsulfanyl)propan-2-one (1200-13-1)

Guidance literature:

S-(4-methylphenyl)isothiouronium chloride; With C₂₀H₁₄BrCl₂NOPdS*0.5CH₂Cl₂; In water; acetonitrile; at 60 ℃; for 0.0833333h; Reflux;

acetylacetone; In water; acetonitrile; at 60 ℃; regioselective reaction;

DOI:10.1039/c7dt04635a

Reference yield: 95.0%

1-chloro-2-(4-tolylthio)propan-2-yl acetate (880095-10-3) → 1-(p-tolylsulfanyl)propan-2-one (1200-13-1)

Guidance literature:

With silica gel; In water; chromatography;

DOI:10.1007/s11172-005-0314-4

upstream raw materials:

sodium p-thiocresolate

chloroacetone

para-thiocresol

1-bromoacetone

Downstream raw materials:

nitromethyl p-tolyl sulfone

3,5-dimethylbenzothiophene

1-chloro-1-p-tolylsulfanyl-acetone

1-methyl-2-p-tolylmercaptoethylamine