1-[3-(Trifluoromethyl)phenyl]butane-1,3-dione

Base Information

• Chemical Name: 1-[3-(Trifluoromethyl)phenyl]butane-1,3-dione
• CAS No.: 55655-84-0
• Molecular Formula: C11H9F3O2
• Molecular Weight: 230.18
• DSSTox Substance ID: DTXSID00601031
• Nikkaji Number: J3.391.593D
• Wikidata: Q82497424
• Mol file: 55655-84-0.mol

Synonyms:1-[3-(Trifluoromethyl)phenyl]butane-1,3-dione;55655-84-0;1-(3-TRIFLUOROMETHYL-PHENYL)-BUTANE-1,3-DIONE;MFCD07772939;SCHEMBL9536997;DTXSID00601031;TWXWMOJBLYOVJM-UHFFFAOYSA-N;BBL103431;STL557241;AKOS009112550

Chemical Property of 1-[3-(Trifluoromethyl)phenyl]butane-1,3-dione

Chemical Property:

• Vapor Pressure: 0.0148mmHg at 25°C
• Refractive Index: 1.459
• Boiling Point: 257.1°C at 760 mmHg
• PKA: 8.06±0.10(Predicted)
• Flash Point: 88.8°C
• PSA: 34.14000
• Density: 1.246g/cm³
• LogP: 2.86720
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 230.05546401
• Heavy Atom Count: 16
• Complexity: 283

Purity/Quality:

97% ^*data from raw suppliers

1-[3-(Trifluoromethyl)phenyl]butane-1,3-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-[3-(Trifluoromethyl)phenyl]butane-1,3-dione

There total 4 articles about 1-[3-(Trifluoromethyl)phenyl]butane-1,3-dione 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: 56.0%

3-trifluoromethylbenzoic acid methyl ester (2557-13-3) + acetone (67-64-1) → 1-[3-(trifluoromethyl)phenyl]butane-1,3-dione (55655-84-0)

Guidance literature:

3-trifluoromethylbenzoic acid methyl ester; With sodium hydride; In hexane; N,N-dimethyl-formamide; mineral oil; at 20 ℃; for 1h;

acetone; In hexane; N,N-dimethyl-formamide; mineral oil; at 20 ℃; for 18h;

DOI:10.1016/j.ejmech.2013.10.072

Reference yield:

acetic acid methyl ester (79-20-9) + 3'-(trifluoromethyl)acetophenone (349-76-8) → 1-[3-(trifluoromethyl)phenyl]butane-1,3-dione (55655-84-0)

Guidance literature:

3'-(trifluoromethyl)acetophenone; With sodium hydride; In tetrahydrofuran; at 0 ℃; for 1h;

acetic acid methyl ester; at 0 - 20 ℃;

DOI:10.1021/ol4030716

Reference yield:

C13H11F3O3 → 1-[3-(trifluoromethyl)phenyl]butane-1,3-dione (55655-84-0)

Guidance literature:

With hydrogenchloride; In water; at 80 ℃; for 1h;

DOI:10.1002/chem.201303872

upstream raw materials:

3-trifluoromethylbenzoic acid methyl ester

acetone

acetic acid methyl ester

3'-(trifluoromethyl)acetophenone

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