5-Amino-2-(2,4,6-trichloro-phenyl)-1,2-dihydro-pyrazol-3-one

Base Information

• Chemical Name: 5-Amino-2-(2,4,6-trichloro-phenyl)-1,2-dihydro-pyrazol-3-one
• CAS No.: 27241-31-2
• Deprecated CAS: 54188-96-4
• Molecular Formula: C9H6Cl3N3O
• Molecular Weight: 278.525
• Hs Code.: 2933199090
• Mol file: 27241-31-2.mol

Synonyms:5-Amino-2-(2,4,6-trichloro-phenyl)-1,2-dihydro-pyrazol-3-one;1049677-31-7;SCHEMBL8170428;XZRWLJLWXBCCLD-UHFFFAOYSA-N

Chemical Property of 5-Amino-2-(2,4,6-trichloro-phenyl)-1,2-dihydro-pyrazol-3-one

Chemical Property:

• Vapor Pressure: 5.56E-07mmHg at 25°C
• Melting Point: 218 °C (dec.)(lit.)
• Refractive Index: 1.721
• Boiling Point: 411.505 °C at 760 mmHg
• PKA: 1.79±0.50(Predicted)
• Flash Point: 202.671 °C
• PSA: 58.69000
• Density: 1.763 g/cm³
• LogP: 2.85660
• Storage Temp.: 2-8°C
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 276.957645
• Heavy Atom Count: 16
• Complexity: 324

Purity/Quality:

99% ^*data from raw suppliers

5-Amino-2-(2,4,6-trichlorophenyl)-2,4-dihydro-3H-pyrazol-3-one ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1Cl)N2C(=O)C=C(N2)N)Cl)Cl

Technology Process of 5-Amino-2-(2,4,6-trichloro-phenyl)-1,2-dihydro-pyrazol-3-one

There total 5 articles about 5-Amino-2-(2,4,6-trichloro-phenyl)-1,2-dihydro-pyrazol-3-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: 79.0%

3-acetylamino-1-(2,4,6-trichlorophenyl)-4,5-dihydropyrazol-5-one (52472-98-7) → 3-amino-1-(2',4',6'-trichlorophenyl)-4,5-dihydropyrazol-5(1H)-one (27241-31-2)

Guidance literature:

With hydrogenchloride; In ethanol; for 1.5h; Heating;

DOI:10.1021/jo00200a047

Reference yield:

2-cyano-2',4',6'-trichloroacetanilide (24522-44-9) → 3-amino-1-(2',4',6'-trichlorophenyl)-4,5-dihydropyrazol-5(1H)-one (27241-31-2)

Guidance literature:

Multi-step reaction with 4 steps

1: acetic acid / 2 h / Ambient temperature

2: 95 percent / acetic acid / 1.5 h / Heating

3: 58 percent / KOH / ethanol / 10 h / Heating

4: 79 percent / anhydrous hydrogen chloride / ethanol / 1.5 h / Heating

With hydrogenchloride; potassium hydroxide; In ethanol; acetic acid;

DOI:10.1021/jo00200a047

Reference yield:

5-Methyl-3-<2-oxo-2-(2,4,6-trichloroanilino)ethyl>-1,2,4-oxadiazole (84104-39-2) → 3-amino-1-(2',4',6'-trichlorophenyl)-4,5-dihydropyrazol-5(1H)-one (27241-31-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 58 percent / KOH / ethanol / 10 h / Heating

2: 79 percent / anhydrous hydrogen chloride / ethanol / 1.5 h / Heating

With hydrogenchloride; potassium hydroxide; In ethanol;

DOI:10.1021/jo00200a047

upstream raw materials:

3-acetylamino-1-(2,4,6-trichlorophenyl)-4,5-dihydropyrazol-5-one

2-cyano-2',4',6'-trichloroacetanilide

5-Methyl-3-<2-oxo-2-(2,4,6-trichloroanilino)ethyl>-1,2,4-oxadiazole

C₁₁H₁₀Cl₃N₃O₃

Downstream raw materials:

7-Amino-2,2-dimethyl-5-(2,4,6-trichloro-phenyl)-1-oxa-5,6-diaza-spiro[2.4]hept-6-en-4-one

3-[3-(2'',4''-di-tert-pentyl)phenoxyacetamido]benzoylamino-1-(2',4',6'-trichlorophenyl)-4,5-dihydropyrazol-5(1H)-one

3-(3''-aminobenzoylamino)-1-(2',4',6'-trichlorophenyl)-4,5-dihydropyrazol-5(1H)-one

3-(3''-nitrobenzoylamino)-1-(2',4',6'-trichlorophenyl)-4,5-dihydropyrazol-5(1H)-one

Refernces