1-[3-Phenyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone

Base Information

• Chemical Name: 1-[3-Phenyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
• CAS No.: 198348-94-6
• Molecular Formula: C₁₂H₉F₃N₂O
• Molecular Weight: 254.211
• Hs Code.: 2933199090
• European Community (EC) Number: 671-838-8
• DSSTox Substance ID: DTXSID30571450
• Wikidata: Q72435690
• Mol file: 198348-94-6.mol

Synonyms:198348-94-6;1-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone;1-(3-Phenyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)ethanone;1-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one;Ethanone, 1-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-;1-Acetyl-5(3)phenyl-3(5)-(trifluoromethyl)pyrazole;SCHEMBL1905828;DTXSID30571450;ZXYHOZFIJPZMTE-UHFFFAOYSA-N;AKOS007930704

Chemical Property of 1-[3-Phenyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 77 °C
• Refractive Index: 1.534
• Boiling Point: 354.2 °C at 760 mmHg
• PKA: -3.40±0.10(Predicted)
• Flash Point: 168 °C
• PSA: 34.89000
• Density: 1.3 g/cm³
• LogP: 3.22900
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 254.06669740
• Heavy Atom Count: 18
• Complexity: 313

Purity/Quality:

97% ^*data from raw suppliers

1-ACETYL-5-PHENYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)N1C(=CC(=N1)C2=CC=CC=C2)C(F)(F)F

Technology Process of 1-[3-Phenyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone

There total 2 articles about 1-[3-Phenyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone 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: 85.0%

1-Phenyl-4,4,4-trifluorobutane-1,3-dione (326-06-7) + acetic acid hydrazide (1068-57-1) → 1-acetyl-3-phenyl-5-trifluoromethylpyrazole (198348-94-6)

Guidance literature:

With PEG-SO₃H; In water; at 20 ℃; for 0.75h;

DOI:10.1007/s13738-012-0143-y

Reference yield: 85.0%

acetic anhydride (108-24-7) + 3-(trifluoromethyl)-5-phenylpyrazole (4027-54-7,948293-66-1) → 1-acetyl-3-phenyl-5-trifluoromethylpyrazole (198348-94-6)

Guidance literature:

With ammonium nitrate; In dichloromethane; for 3h;

DOI:10.1007/BF02496217

upstream raw materials:

acetic anhydride

3-(trifluoromethyl)-5-phenylpyrazole

1-Phenyl-4,4,4-trifluorobutane-1,3-dione

acetic acid hydrazide