2-(4-Methylphenyl)-2-oxoethyl thiocyanate

Base Information

• Chemical Name: 2-(4-Methylphenyl)-2-oxoethyl thiocyanate
• CAS No.: 6097-27-4
• Molecular Formula: C10H9NOS
• Molecular Weight: 191.254
• Hs Code.: 2930909090
• European Community (EC) Number: 809-365-8
• DSSTox Substance ID: DTXSID60384499
• Nikkaji Number: J1.352.378I
• Wikidata: Q82176685
• Mol file: 6097-27-4.mol

Synonyms:6097-27-4;4-Methylphenacyl thiocyanate;2-(4-methylphenyl)-2-oxoethyl thiocyanate;[2-(4-methylphenyl)-2-oxoethyl] thiocyanate;2-Thiocyanato-1-(p-tolyl)ethanone;2-Thiocyanato-1-p-tolylethanone;Maybridge1_003340;SCHEMBL11436375;HMS550P18;DTXSID60384499;CHEBI:183472;CCG-54744;MFCD00278207;STK664775;AKOS003394932;KA-0700;[2-oxo-2-(p-tolyl)ethyl] thiocyanate;2-Thiocyanato-1-p-tolylethanone, AldrichCPR;CS-0213313;FT-0635979;2-(cyanosulfanyl)-1-(4-methylphenyl)ethan-1-one;A832986;J-510344;SR-01000643820-1

Chemical Property of 2-(4-Methylphenyl)-2-oxoethyl thiocyanate

Chemical Property:

• Vapor Pressure: 3.9E-05mmHg at 25°C
• Melting Point: 105-107 °C
• Refractive Index: 1.58
• Boiling Point: 352.2 °C at 760 mmHg
• Flash Point: 166.8 °C
• PSA: 66.16000
• Density: 1.187 g/cm³
• LogP: 2.39198
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 191.04048508
• Heavy Atom Count: 13
• Complexity: 222

Purity/Quality:

98%Min ^*data from raw suppliers

2-(4-methylphenyl)-2-oxoethylthiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 22-43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(=O)CSC#N

Technology Process of 2-(4-Methylphenyl)-2-oxoethyl thiocyanate

There total 19 articles about 2-(4-Methylphenyl)-2-oxoethyl thiocyanate 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: 98.0%

ammonium thiocyanate (1147550-11-5) + 4-(bromoacetyl)toluene (619-41-0) → 2-thiocyanato-1-(4-tolyl)ethanone (6097-27-4)

Guidance literature:

ammonium thiocyanate; With montmorillonite K₁₀ clay; In acetone; at 20 ℃; for 0.666667h;

4-(bromoacetyl)toluene; at 20 ℃; for 0.00833333h; Neat (no solvent); Grinding;

DOI:10.1016/j.tetlet.2012.01.113

Reference yield: 92.0%

1-ethenyl-4-methylbenzene (622-97-9,24936-41-2) + ammonium thiocyanate (1147550-11-5) → 2-thiocyanato-1-(4-tolyl)ethanone (6097-27-4)

Guidance literature:

In acetonitrile; at 0 ℃; for 2h; Irradiation; Green chemistry;

DOI:10.1039/d1nj01752g

Reference yield: 92.0%

ammonium thiocyanate (1147550-11-5) + para-methylacetophenone (122-00-9) → 2-thiocyanato-1-(4-tolyl)ethanone (6097-27-4)

Guidance literature:

With iodine pentoxide; In methanol; at 20 ℃; for 0.25h;

DOI:10.1080/17415993.2010.548099

upstream raw materials:

2-thioureido-benzoic acid ethyl ester

4-(bromoacetyl)toluene

3-methyl-pyrazole-1-carbothioic acid amide

p-methylphenacyl chloride

Downstream raw materials:

2-chloro-4-(4-methylphenyl)-1,3-thiazole

4-(4-methylphenyl)-2-oxo-thiazole

3-phenyl-4-p-tolyl-3H-thiazol-2-ylideneamine

4-(p-tolyl)thiazol-2-ol

Refernces

• 1、 Hosseini-Sarvari, Mona,Valikhani, Atefe. "Boron-doped TiO2(B-TiO2): visible-light photocatalytic difunctionalization of alkenes and alkynes". supporting information. p. 12464 - 12470. Retrieved 2021/07/25.
• 2、 Wang, Zhi-Lv,Chen, Jie,He, Yan-Hong,Guan, Zhi. "Visible-Light-Mediated Additive-Free Decarboxylative Ketonization Reaction of Acrylic Acids: An Access to α-Thiocyanate Ketones". . p. 3741 - 3749. Retrieved 2021/03/09.