2-(2-Fluorophenyl)-2-oxoethyl thiocyanate

Base Information

• Chemical Name: 2-(2-Fluorophenyl)-2-oxoethyl thiocyanate
• CAS No.: 887625-18-5
• Molecular Formula: C9H6FNOS
• Molecular Weight: 195.217
• Hs Code.: 2930909899
• DSSTox Substance ID: DTXSID201219616
• Mol file: 887625-18-5.mol

Synonyms:2-(2-Fluorophenyl)-2-oxoethyl thiocyanate;887625-18-5;[2-(2-fluorophenyl)-2-oxoethyl] thiocyanate;1-(2-Fluorophenyl)-2-thiocyanatoethanone;2-(cyanosulfanyl)-1-(2-fluorophenyl)ethan-1-one;SCHEMBL3765579;Thiocyanic acid, 2-(2-fluorophenyl)-2-oxoethyl ester;YVCOPJZRKBYVHU-UHFFFAOYSA-N;DTXSID201219616;MFCD09027127;AKOS005073120;KA-0701

Chemical Property of 2-(2-Fluorophenyl)-2-oxoethyl thiocyanate

Chemical Property:

• Melting Point: 53-55
• PSA: 66.16000
• LogP: 2.22268
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 195.01541315
• Heavy Atom Count: 13
• Complexity: 235

Purity/Quality:

2-(2-Fluorophenyl)-2-oxoethyl thiocyanate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(2-Fluorophenyl)-2-oxoethyl thiocyanate

There total 3 articles about 2-(2-Fluorophenyl)-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: 96.0%

2-bromo-2'-fluoroacetophenone (655-15-2) + potassium thioacyanate (333-20-0) → 1-(2-fluorophenyl)-2-thiocyanatoethanone (887625-18-5)

Guidance literature:

In ethanol; at 80 ℃; for 2h;

DOI:10.1016/j.bmc.2012.11.006

Reference yield: 75.0%

2-fluorostyrene (394-46-7) + ammonium thiocyanate (1147550-11-5) → 1-(2-fluorophenyl)-2-thiocyanatoethanone (887625-18-5)

Guidance literature:

With oxygen; In dichloromethane; at 20 ℃;

Reference yield: 28.0%

ammonium thiocyanate + 2-fluorostyrene (394-46-7) → 1-(2-fluorophenyl)-2-thiocyanatoethanone (887625-18-5)

Guidance literature:

With oxygen; In acetic acid; at 25 ℃; for 8h;

DOI:10.1016/j.tet.2015.04.071

upstream raw materials:

2-bromo-2'-fluoroacetophenone

potassium thioacyanate

2-fluorostyrene

ammonium thiocyanate

Downstream raw materials:

2-bromo-4-(2-fluorophenyl)thiazole

Refernces

• 1、 Liu, Kui,Li, Da-Peng,Zhou, Shao-Fang,Pan, Xiang-Qiang,Shoberu, Adedamola,Zou, Jian-Ping. "Molecular oxygen induced free radical oxythiocyanation of styrenes leading to α-oxothiocyanates". supporting information. p. 4031 - 4034. Retrieved 2015/06/02.