2-(2,4-Dichlorophenyl)-2-oxoethyl thiocyanate

Base Information

• Chemical Name: 2-(2,4-Dichlorophenyl)-2-oxoethyl thiocyanate
• CAS No.: 125488-14-4
• Molecular Formula: C9H5Cl2NOS
• Molecular Weight: 246.11
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID60559802
• Wikidata: Q82442651
• Mol file: 125488-14-4.mol

Synonyms:125488-14-4;2,4-Dichlorophenacyl thiocyanate;2-(2,4-Dichlorophenyl)-2-oxoethyl thiocyanate;1-(2,4-Dichlorophenyl)-2-thiocyanatoethanone;[2-(2,4-dichlorophenyl)-2-oxoethyl] thiocyanate;2-(cyanosulfanyl)-1-(2,4-dichlorophenyl)ethan-1-one;Thiocyanic acid, 2-(2,4-dichlorophenyl)-2-oxoethyl ester;Thiocyanicacid, 2-(2,4-dichlorophenyl)-2-oxoethyl ester;SCHEMBL3770989;DTXSID60559802;XYNNFKLKIQXPHS-UHFFFAOYSA-N;MFCD03453108;AKOS005073121;KA-0706;CS-0318653;A805387;J-502906;[2-(2,4-dichlorophenyl)-2-oxidanylidene-ethyl] thiocyanate;thiocyanic acid [2-(2,4-dichlorophenyl)-2-oxoethyl] ester

Chemical Property of 2-(2,4-Dichlorophenyl)-2-oxoethyl thiocyanate

Chemical Property:

• Vapor Pressure: 4.57E-06mmHg at 25°C
• Melting Point: 100-102
• Refractive Index: 1.611
• Boiling Point: 382.9 °C at 760 mmHg
• Flash Point: 185.4 °C
• PSA: 66.16000
• Density: 1.458 g/cm³
• LogP: 3.39038
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 244.9468903
• Heavy Atom Count: 14
• Complexity: 263

Purity/Quality:

97% ^*data from raw suppliers

2-(2,4-Dichlorophenyl)-2-oxoethylThiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)CSC#N

Technology Process of 2-(2,4-Dichlorophenyl)-2-oxoethyl thiocyanate

There total 3 articles about 2-(2,4-Dichlorophenyl)-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: 87.0%

ammonium thiocyanate (1147550-11-5) + 1-(2,4-dichlorophenyl)ethan-1-one (2234-16-4) → 2-(2,4-dichlorophenyl)-2-oxoethyl thiocyanate (125488-14-4)

Guidance literature:

With pyridinium hydrobromide perbromide; In acetonitrile; at 0 - 20 ℃; for 2h; regioselective reaction;

DOI:10.1080/10426507.2011.616561

Reference yield:

sodium thiocyanide (540-72-7) + 2,4-dichlorophenacyl bromide (2631-72-3) → 2-(2,4-dichlorophenyl)-2-oxoethyl thiocyanate (125488-14-4)

Guidance literature:

In ethanol; at 50 ℃; for 3h;

DOI:10.1016/S0040-4020(00)00190-3

Reference yield:

ammonium thiocyanate (1147550-11-5) + 2,4-dichlorophenacyl bromide (2631-72-3) → 2-(2,4-dichlorophenyl)-2-oxoethyl thiocyanate (125488-14-4)

Guidance literature:

In dichloromethane; at 20 ℃;

DOI:10.1080/00397910902838938

upstream raw materials:

sodium thiocyanide

2,4-dichlorophenacyl bromide

ammonium thiocyanate

1-(2,4-dichlorophenyl)ethan-1-one

Downstream raw materials:

4-(2,4-Dichlor-phenyl)-2-piperidino-thiazol

N,N'-Bis<4-(2,4-dichloro-phenyl)-thiazol-2-yl>-N,N'-dimethyl-1,4-diaminobutane

N,N'-Bis<4-(2,4-dichloro-phenyl)-thiazol-2-yl>-N,N'-dimethyl-1,2-diaminoethane

N-(2-chloro-4,6-difluorophenyl)-2,4-dichloro-5-(2,4-dichlorophenyl)-1H-imidazol-1-amine