Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester

Base Information

• Chemical Name: Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester
• CAS No.: 56430-90-1
• Molecular Formula: C9H5Cl2NOS
• Molecular Weight: 246.117
• DSSTox Substance ID: DTXSID40384058
• Nikkaji Number: J3.052.748H
• Wikidata: Q82175966
• Mol file: 56430-90-1.mol

Synonyms:56430-90-1;[2-(3,4-dichlorophenyl)-2-oxoethyl] thiocyanate;Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester;HMS545I06;Maybridge1_001414;Oprea1_109180;SCHEMBL11436368;3,4-Dichlorophenacyl thiocyanate;DTXSID40384058;2-(cyanosulfanyl)-1-(3,4-dichlorophenyl)ethan-1-one

Chemical Property of Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester

Chemical Property:

• PSA: 66.16000
• 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:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)CSC#N)Cl)Cl

Technology Process of Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl ester

There total 4 articles about Thiocyanic acid, 2-(3,4-dichlorophenyl)-2-oxoethyl 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: 99.0%

ammonium thiocyanate (1147550-11-5) + 2-bromo-1-(3,4-dichlorophenyl)ethanone (2632-10-2) → 1-(3,4-dichlorophenyl)-2-thiocyanatoethan-1-one (56430-90-1)

Guidance literature:

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

2-bromo-1-(3,4-dichlorophenyl)ethanone; at 20 ℃; for 0.00555556h; Neat (no solvent); Grinding;

DOI:10.1016/j.tetlet.2012.01.113

Reference yield: 43.0%

2-(3,4-dichlorophenyl)acrylic acid (1226082-63-8) + ammonium thiocyanate (1147550-11-5) → 1-(3,4-dichlorophenyl)-2-thiocyanatoethan-1-one (56430-90-1)

Guidance literature:

With 9,10-Dicyanoanthracene; oxygen; In acetonitrile; at 20 ℃; for 10h; Irradiation; Green chemistry;

DOI:10.1021/acs.joc.0c02471

Reference yield:

potassium thioacyanate (333-20-0) + 2-bromo-1-(3,4-dichlorophenyl)ethanone (2632-10-2) → 1-(3,4-dichlorophenyl)-2-thiocyanatoethan-1-one (56430-90-1)

Guidance literature:

In acetonitrile; at 90 ℃; for 1h;

upstream raw materials:

ammonium thiocyanate

2-bromo-1-(3,4-dichlorophenyl)ethanone

potassium thioacyanate

2-(3,4-dichlorophenyl)acrylic acid

Downstream raw materials:

N,N'-Bis<4-(3,4-dichloro-phenyl)-thiazol-2-yl>-N,N'-dimethyl-1,2-diaminoethane

4-(3,4-dichlorophenyl)thiazol-2-one

3,4-dichloro-α,α-dibromophenacyl thiocyanate

3,4-dichloro-α,α-dichlorophenacyl thiocyanate