3-Oxobutan-2-yl thiocyanate

Base Information

• Chemical Name: 3-Oxobutan-2-yl thiocyanate
• CAS No.: 57308-65-3
• Molecular Formula: C5H7NOS
• Molecular Weight: 129.183
• DSSTox Substance ID: DTXSID70500163
• Nikkaji Number: J2.936.962C
• Mol file: 57308-65-3.mol

Synonyms:57308-65-3;3-(cyanosulfanyl)butan-2-one;3-Oxobutan-2-yl thiocyanate;Thiocyanic acid, 1-methyl-2-oxopropyl ester (9CI);3-thiocyano-2-butanone;SCHEMBL2845662;DTXSID70500163;QJFRGLSACZTTIO-UHFFFAOYSA-N;AKOS015958713;EN300-210816;Thiocyanic acid,1-methyl-2-oxopropyl ester(9ci)

Chemical Property of 3-Oxobutan-2-yl thiocyanate

Chemical Property:

• Boiling Point: 58-59 °C(Press: 0.5 Torr)
• PSA: 66.16000
• Density: 1.1195 g/cm3(Temp: 15 °C)
• LogP: 1.17818
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 129.02483502
• Heavy Atom Count: 8
• Complexity: 135

Purity/Quality:

99% ^*data from raw suppliers

3-(cyanosulfanyl)butan-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)C)SC#N

Technology Process of 3-Oxobutan-2-yl thiocyanate

There total 7 articles about 3-Oxobutan-2-yl 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: 95.0%

potassium thiocyanate-silica gel + 3-chloro-2-butanone (4091-39-8) → 3-thiocyanobutan-2-one (57308-65-3)

Guidance literature:

In toluene; at 80 ℃; for 6h;

DOI:10.1055/s-0029-1217079

Reference yield: 75.0%

ammonium thiocyanate (1147550-11-5) + butanone (78-93-3) → 3-thiocyanobutan-2-one (57308-65-3)

Guidance literature:

With N-Bromosuccinimide; In acetonitrile; at 20 ℃; for 5h;

DOI:10.1016/j.tetlet.2011.01.035

Reference yield:

3-chloro-2-butanone (4091-39-8) → 3-thiocyanobutan-2-one (57308-65-3)

Guidance literature:

With water;

DOI:10.1021/ja01127a032

upstream raw materials:

potassium thioacyanate

3-chloro-2-butanone

3-bromo-butanone

ammonium thiocyanate

Downstream raw materials:

4,5-dimethyl-3H-thiazole-2-thione

4,5-dimethyl-N-phenylthiazol-2-amine

(4,5-dimethyl-thiazol-2-yl)-(4-tert-pentyl-phenyl)-amine

(4,5-dimethylthiazol-2-yl)hydrazine