Coumarin, 3-thiocyano-4-methyl-7-(N,N-diethylamino)-

Base Information

• Chemical Name: Coumarin, 3-thiocyano-4-methyl-7-(N,N-diethylamino)-
• CAS No.: 114171-77-6
• Molecular Formula: C₁₅H₁₆N₂O₂S
• Molecular Weight: 288.37
• DSSTox Substance ID: DTXSID30150663
• Wikidata: Q83016826
• Mol file: 114171-77-6.mol

Synonyms:114171-77-6;Coumarin, 3-thiocyano-4-methyl-7-(N,N-diethylamino)-;[7-(diethylamino)-4-methyl-2-oxochromen-3-yl] thiocyanate;7-DIETHYLAMINO-4-METHYL-3-THIOCYANATO-CHROMEN-2-ONE;DTXSID30150663;STK331480;AKOS005438483;3-thiocyanato-4-methyl-7-diethylaminocoumarin;7-(diethylamino)-4-methyl-2-oxo-2H-chromen-3-yl thiocyanate;Thiocyanic acid,7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-ylester

Chemical Property of Coumarin, 3-thiocyano-4-methyl-7-(N,N-diethylamino)-

Chemical Property:

• Vapor Pressure: 4.06E-10mmHg at 25°C
• Melting Point: 128.5 °C
• Boiling Point: 499.7°Cat760mmHg
• PKA: 2.72±0.20(Predicted)
• Flash Point: 256°C
• PSA: 82.54000
• Density: 1.26g/cm³
• LogP: 3.52078
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 288.09324893
• Heavy Atom Count: 20
• Complexity: 462

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)C1=CC2=C(C=C1)C(=C(C(=O)O2)SC#N)C

Technology Process of Coumarin, 3-thiocyano-4-methyl-7-(N,N-diethylamino)-

There total 1 articles about Coumarin, 3-thiocyano-4-methyl-7-(N,N-diethylamino)- 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: 67.0%

7-diethylamino-4-methylcoumarin (91-44-1,61968-71-6) + potassium thioacyanate (333-20-0) → 4-methyl-3-thiocyanato-7-diethylaminocoumarin (114171-77-6)

Guidance literature:

With sodium nitrite; In acetic acid; at 60 - 80 ℃; for 8h;

DOI:10.1007/BF00472741

upstream raw materials:

7-diethylamino-4-methylcoumarin

potassium thioacyanate

Refernces