1-Phenyl-3-(trifluoromethyl)-2-pyrazolin-5-one

Base Information

• Chemical Name: 1-Phenyl-3-(trifluoromethyl)-2-pyrazolin-5-one
• CAS No.: 321-07-3
• Molecular Formula: C10H7 F3 N2 O
• Molecular Weight: 228.174
• Hs Code.: 2933119000
• European Community (EC) Number: 681-809-1
• DSSTox Substance ID: DTXSID30349914
• Nikkaji Number: J1.025.832D
• Wikidata: Q82125482
• ChEMBL ID: CHEMBL223006
• Mol file: 321-07-3.mol

Synonyms:321-07-3;1-phenyl-3-(trifluoromethyl)-2-pyrazolin-5-one;1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5(4H)-one;2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-phenyl-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one;1-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one;1-Phenyl-3-trifluoromethyl-2-pyrazolin-5-one;MFCD00051655;Maybridge4_000200;EC-000.1827;SCHEMBL178857;CHEMBL223006;DTXSID30349914;HMS1521J02;STK042259;AKOS000489510;CCG-236391;PS-7752;IDI1_030782;CS-0121897;FT-0608245;A821131;Z56862351;F1443-7490;1-Phenyl-3-trifluoromethyl-2-pyrazolin-5-one, AldrichCPR

Chemical Property of 1-Phenyl-3-(trifluoromethyl)-2-pyrazolin-5-one

Chemical Property:

• Vapor Pressure: 0.0042mmHg at 25°C
• Melting Point: 195-196°C
• Boiling Point: 278.7°Cat760mmHg
• PKA: -0.22±0.50(Predicted)
• Flash Point: 122.3°C
• PSA: 32.67000
• Density: 1.39g/cm³
• LogP: 1.84220
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 228.05104734
• Heavy Atom Count: 16
• Complexity: 319

Purity/Quality:

97% ^*data from raw suppliers

1-Phenyl-3-(trifluoromethyl)-2-pyrazolin-5-one ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,T
• Statements: 36/37/38-36-25
• Safety Statements: 26-36-45

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-Phenyl-3-(trifluoromethyl)-2-pyrazolin-5-one

There total 5 articles about 1-Phenyl-3-(trifluoromethyl)-2-pyrazolin-5-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: 98.0%

phenylhydrazine (100-63-0) + ethyl 4,4,4-trifluoroacetoacetate (372-31-6) → 1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5(4H)-one (321-07-3)

Guidance literature:

at 150 - 160 ℃; for 3h;

Reference yield: 85.0%

5-ethoxy-1-phenyl-3-(trifluoromethyl)-1H-pyrazole (914399-29-4) → 1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5(4H)-one (321-07-3)

Guidance literature:

With water; hydrogen bromide; at 140 ℃; for 4h;

DOI:10.1016/j.tet.2009.01.099

Reference yield: 60.0%

5,5,5-trifluoro-2,4-dioxopentanoic acid ethyl ester (893643-18-0) + phenylhydrazine (100-63-0) → 1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5(4H)-one (321-07-3)

Guidance literature:

With acetic acid; at 120 ℃; for 6h;

upstream raw materials:

phenylhydrazine

ethyl 4,4,4-trifluoroacetoacetate

5-ethoxy-1-phenyl-3-(trifluoromethyl)-1H-pyrazole

phenylhydrazine hydrochloride

Downstream raw materials:

4,4-dibromo-1-phenyl-3-trifluoromethyl-2-pyrazolin-5-one

4-hydroxy-1,5-diphenyl-3-(trifluoromethyl)pyrano[2,3-c]pyrazol-6-one

C₂₁H₁₂F₆N₄O₂

1,5-diphenyl-3-(trifluoromethyl)-1H-furo[2,3-c]pyrazole