3-(4-Fluorophenyl)-6-(trifluoromethyl)indan-1-one

Base Information

• Chemical Name: 3-(4-Fluorophenyl)-6-(trifluoromethyl)indan-1-one
• CAS No.: 80272-38-4
• Molecular Formula: C16H10F4O
• Molecular Weight: 294.248
• European Community (EC) Number: 279-438-1
• DSSTox Substance ID: DTXSID201001132
• Nikkaji Number: J320.254B
• Mol file: 80272-38-4.mol

Synonyms:80272-38-4;3-(4-Fluorophenyl)-6-(trifluoromethyl)indan-1-one;EINECS 279-438-1;3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydroinden-1-one;3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-one;3-(4-fluorophenyl)-6-(trifluoromethyl)-1-indanone;SCHEMBL10974969;C16H10F4O;DTXSID201001132;C16-H10-F4-O;AM20041190;3-(4'-fluorophenyl)-6-trifluoromethyl-1-indanone;2,3-Dihydro-6-trifluoromethyl-3-(4-fluorophenyl)-1H-inden-1-one;3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-inden-1-one

Chemical Property of 3-(4-Fluorophenyl)-6-(trifluoromethyl)indan-1-one

Chemical Property:

• Vapor Pressure: 5.69E-05mmHg at 25°C
• Boiling Point: 346.6°Cat760mmHg
• Flash Point: 132.8°C
• PSA: 17.07000
• Density: 1.356g/cm³
• LogP: 4.56280
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 294.06677759
• Heavy Atom Count: 21
• Complexity: 398

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(C2=C(C1=O)C=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)F

Technology Process of 3-(4-Fluorophenyl)-6-(trifluoromethyl)indan-1-one

There total 8 articles about 3-(4-Fluorophenyl)-6-(trifluoromethyl)indan-1-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: 82.0%

3-<2-bromo-4-(trifluoromethyl)phenyl>-3-(4-fluorophenyl)propanoic acid (80272-16-8) → 3-(4-fluorophenyl)-6-(trifluoromethyl)indan-1-one (80272-38-4)

Guidance literature:

With n-butyllithium; In diethyl ether; hexane; at 0 ℃; for 0.5h;

DOI:10.1021/jm00361a002

Reference yield:

2-bromo-4-(trifluoromethyl)benzaldehyde (85118-24-7) → 3-(4-fluorophenyl)-6-(trifluoromethyl)indan-1-one (80272-38-4)

Guidance literature:

Multi-step reaction with 4 steps

1: 82 percent / piperidine / toluene / 0.5 h / Heating

2: 1.) Mg / 1.) ether, 2.) ether, toluene, reflux, 30 min

3: aq. H₂SO₄, CH₃COOH / 24 h / Heating

4: 82 percent / n-butyllithium / hexane; diethyl ether / 0.5 h / 0 °C

With piperidine; n-butyllithium; sulfuric acid; magnesium; acetic acid; In diethyl ether; hexane; toluene;

DOI:10.1021/jm00361a002

Reference yield:

ethyl 3-<2-bromo-4-(trifluoromethyl)phenyl>-2-cyano-2-propenoate (85118-34-9) → 3-(4-fluorophenyl)-6-(trifluoromethyl)indan-1-one (80272-38-4)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) Mg / 1.) ether, 2.) ether, toluene, reflux, 30 min

2: aq. H₂SO₄, CH₃COOH / 24 h / Heating

3: 82 percent / n-butyllithium / hexane; diethyl ether / 0.5 h / 0 °C

With n-butyllithium; sulfuric acid; magnesium; acetic acid; In diethyl ether; hexane;

DOI:10.1021/jm00361a002

upstream raw materials:

3-<2-bromo-4-(trifluoromethyl)phenyl>-3-(4-fluorophenyl)propanoic acid

2-bromo-4-(trifluoromethyl)benzaldehyde

ethyl 3-<2-bromo-4-(trifluoromethyl)phenyl>-2-cyano-2-propenoate

ethyl 3-<2-bromo-4-(trifluoromethyl)phenyl>-2-cyano-3-(4-fluorophenyl)propanoate

Downstream raw materials:

1-[(1R,3S)-6-Fluoro-3-(4-fluoro-phenyl)-indan-1-yl]-4-((E)-3-phenyl-allyl)-piperazine

1-[(1R,3R)-6-Fluoro-3-(4-fluoro-phenyl)-indan-1-yl]-4-((E)-3-phenyl-allyl)-piperazine

trans-1-<6-fluoro-3-(4-fluorophenyl)indan-1-yl>-4-(2-phenylethyl)piperazine

cis-1-<6-fluoro-3-(4-fluorophenyl)indan-1-yl>-4-(2-phenylethyl)piperazine