4-(Diethylamino)-1,1,1-trifluoro-3-buten-2-one

Base Information

• Chemical Name: 4-(Diethylamino)-1,1,1-trifluoro-3-buten-2-one
• CAS No.: 21045-62-5
• Molecular Formula: C₈H₁₂F₃NO
• Molecular Weight: 195.185
• Hs Code.: 2922399090
• DSSTox Substance ID: DTXSID90371675
• Mol file: 21045-62-5.mol

Synonyms:4-(diethylamino)-1,1,1-trifluoro-3-buten-2-one;MFCD00115108;DTXSID90371675;FT-0676223;4-diethylamino-1,1,1-trifluoro-3-buten-2-one;A815094;4-(diethylamino)-1,1,1-tris(fluoranyl)but-3-en-2-one

Chemical Property of 4-(Diethylamino)-1,1,1-trifluoro-3-buten-2-one

Chemical Property:

• Vapor Pressure: 3.29mmHg at 25°C
• Melting Point: 12-13°C
• Refractive Index: 1.4879
• Boiling Point: 97-98°C 2mm
• Flash Point: 46.8°C
• PSA: 20.31000
• Density: 1.115g/cm³
• LogP: 1.97330
• Storage Temp.: 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 195.08709849
• Heavy Atom Count: 13
• Complexity: 194

Purity/Quality:

97% ^*data from raw suppliers

4-Diethylamino-1,1,1-trifluorobut-3-en-2-one ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)C=CC(=O)C(F)(F)F

Technology Process of 4-(Diethylamino)-1,1,1-trifluoro-3-buten-2-one

There total 4 articles about 4-(Diethylamino)-1,1,1-trifluoro-3-buten-2-one 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%

(1R,2S)-Cyclooctane-1,2-diol (27607-33-6) → cyclooctane-1,2-dione (3008-37-5) + 4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one (21045-62-5)

Guidance literature:

With dimethyl sulfoxide; trifluoroacetic anhydride; In dichloromethane; at -60 ℃; for 1.5h;

DOI:10.1021/jo00231a005

Reference yield:

triethylamine (121-44-8) + trifluoroacetic anhydride (407-25-0) → 4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one (21045-62-5)

Guidance literature:

at -50 ℃;

DOI:10.1007/BF00922121

Reference yield:

4-ethoxy-1,1,1-trifluoro-3-butene-2-one (59938-06-6,17129-06-5) + diethylamine (109-89-7) → 4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one (21045-62-5)

Guidance literature:

In dichloromethane; at 20 ℃; for 2h;

upstream raw materials:

triethylamine

trifluoroacetic anhydride

(1R,2S)-Cyclooctane-1,2-diol

4-ethoxy-1,1,1-trifluoro-3-butene-2-one

Downstream raw materials:

1-trifluoromethyl-3-(phenylamino)prop-2-en-1-one