Methyl 4-chloro-6-oxo-1-(3-(trifluoromethyl)phenyl)-1,6-dihydropyridazine-3-carboxylate

Base Information

• Chemical Name: Methyl 4-chloro-6-oxo-1-(3-(trifluoromethyl)phenyl)-1,6-dihydropyridazine-3-carboxylate
• CAS No.: 129109-18-8
• Molecular Formula: C13H8 Cl F3 N2 O3
• Molecular Weight: 332.66
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID50379531
• Nikkaji Number: J314.420H
• Wikidata: Q82169379
• Mol file: 129109-18-8.mol

Synonyms:129109-18-8;Methyl 4-chloro-6-oxo-1-(3-(trifluoromethyl)phenyl)-1,6-dihydropyridazine-3-carboxylate;methyl 4-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate;methyl 4-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydro-3-pyridazinecarboxylate;Methyl 4-chloro-6-oxo-1-[3-(trifluoromethyl)-phenyl]-1,6-dihydro-3-pyridazinecarboxylate;Methyl 4-chloro-1,6-dihydro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-carboxylate;Methyl 4-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydropyridazine-3-carboxylate;3-FORMYLPHENOXYACETICACID;DTXSID50379531;HGSUELJOTQHWLL-UHFFFAOYSA-N;MFCD00141148;AKOS005069963;CS-0361864;FT-0680190;2F-033;A805908;J-522332;4-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridazinecarboxylic acid methyl ester;methyl 4-chloranyl-6-oxidanylidene-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate;Methyl 4-chloro-1,6-dihydro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate;1,6-Dihydro-4-chloro-6-oxo-1-(3-trifluoromethylphenyl)pyridazine-3-carboxylic acid methyl ester

Chemical Property of Methyl 4-chloro-6-oxo-1-(3-(trifluoromethyl)phenyl)-1,6-dihydropyridazine-3-carboxylate

Chemical Property:

• Vapor Pressure: 6.17E-06mmHg at 25°C
• Melting Point: 98-100oC
• Boiling Point: 378.7°C at 760 mmHg
• Flash Point: 182.8°C
• PSA: 61.19000
• Density: 1.48g/cm³
• LogP: 2.69130
• Storage Temp.: 2-8°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 332.0175543
• Heavy Atom Count: 22
• Complexity: 545

Purity/Quality:

97% ^*data from raw suppliers

Methyl 4-chloro-1,6-dihydro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=NN(C(=O)C=C1Cl)C2=CC=CC(=C2)C(F)(F)F

Technology Process of Methyl 4-chloro-6-oxo-1-(3-(trifluoromethyl)phenyl)-1,6-dihydropyridazine-3-carboxylate

There total 1 articles about Methyl 4-chloro-6-oxo-1-(3-(trifluoromethyl)phenyl)-1,6-dihydropyridazine-3-carboxylate 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: 71.0%

methyl 2-<3-(trifluoromethyl)phenyl>-5-hydroxy-3-oxo-2,3-dihydropyridazine-6-carboxylate (121582-55-6) → 4-Chloro-6-oxo-1-(3-trifluoromethyl-phenyl)-1,6-dihydro-pyridazine-3-carboxylic acid methyl ester (129109-18-8)

Guidance literature:

With trichlorophosphate; at 95 - 100 ℃; for 3h;

Reference yield: 92.0%

4-Chloro-6-oxo-1-(3-trifluoromethyl-phenyl)-1,6-dihydro-pyridazine-3-carboxylic acid methyl ester (129109-18-8) → 4-Azido-6-oxo-1-(3-trifluoromethyl-phenyl)-1,6-dihydro-pyridazine-3-carboxylic acid methyl ester (129109-22-4)

Guidance literature:

With sodium azide; In N,N-dimethyl-formamide; for 2h; Ambient temperature;

Reference yield:

4-Chloro-6-oxo-1-(3-trifluoromethyl-phenyl)-1,6-dihydro-pyridazine-3-carboxylic acid methyl ester (129109-18-8) → 5-Amino-3-oxo-2-(3-trifluoromethyl)phenyl-2,3-dihydropyridazine-6-carboxylic acid (129109-54-2)

Guidance literature:

Multi-step reaction with 4 steps

1: 92 percent / NaN₃ / dimethylformamide / 2 h / Ambient temperature

2: 76 percent / benzene / 0.5 h / Ambient temperature

3: 56 percent / conc. HCl / acetone

4: 89 percent / NaOH / H₂O / 50 °C

With hydrogenchloride; sodium hydroxide; sodium azide; In water; N,N-dimethyl-formamide; acetone; benzene;

upstream raw materials:

methyl 2-<3-(trifluoromethyl)phenyl>-5-hydroxy-3-oxo-2,3-dihydropyridazine-6-carboxylate

Downstream raw materials:

4-Azido-6-oxo-1-(3-trifluoromethyl-phenyl)-1,6-dihydro-pyridazine-3-carboxylic acid methyl ester

5-Amino-3-oxo-2-(3-trifluoromethyl)phenyl-2,3-dihydropyridazine-6-carboxylic acid

4-Amino-6-oxo-1-(3-trifluoromethyl-phenyl)-1,6-dihydro-pyridazine-3-carboxylic acid methyl ester

6-Methoxycarbonyl-5-triphenylphosphoranylideneimino-2-(3-trifluoromethyl)phenylpyridazin-3(2H)-one

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