5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde

Base Information

• Chemical Name: 5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
• CAS No.: 109925-13-5
• Molecular Formula: C12H11ClN2O2
• Molecular Weight: 250.685
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID70377599
• Wikidata: Q82166869
• ChEMBL ID: CHEMBL1334852
• Mol file: 109925-13-5.mol

Synonyms:5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde;109925-13-5;5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde;MLS000325680;HMS2407D14;SCHEMBL2071589;CHEMBL1334852;DTXSID70377599;IYPAPVDFYYEDPJ-UHFFFAOYSA-N;MFCD00215390;AKOS005069443;SB74048;11F-431S;SMR000169695;BB 0322200;CS-0321352;J-516222

Chemical Property of 5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde

Chemical Property:

• Melting Point: 74-75°C
• Boiling Point: 368.8±42.0 °C(Predicted)
• PKA: 0.46±0.10(Predicted)
• PSA: 44.12000
• Density: 1.28±0.1 g/cm3(Predicted)
• LogP: 2.98670
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 250.0509053
• Heavy Atom Count: 17
• Complexity: 269

Purity/Quality:

97% ^*data from raw suppliers

5-(4-Chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C(=C1C=O)OC2=CC=C(C=C2)Cl)C

Technology Process of 5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde

There total 3 articles about 5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde 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:

4-chloro-phenol (106-48-9,82344-39-6) + 5-chloro-4-formyl-1,3-dimethylpyrazole (27006-76-4) → 5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde (109925-13-5)

Guidance literature:

With potassium hydroxide; In N,N-dimethyl-formamide; at 120 ℃;

DOI:10.1016/j.bmcl.2005.03.082

Reference yield:

1,3-dimethyl-5-pyrazolone (2749-59-9) → 5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde (109925-13-5)

Guidance literature:

Multi-step reaction with 2 steps

1: POCl₃ / Heating

With trichlorophosphate;

DOI:10.1021/jf060074f

Reference yield:

1,3-dimethyl-1H-pyrazol-5-ol (5203-77-0) → 5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde (109925-13-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: trichlorophosphate / 0.33 h / 20 °C

1.2: 80 °C

2.1: N-benzyl-N,N,N-triethylammonium chloride; potassium hydroxide / acetonitrile / Reflux

With N-benzyl-N,N,N-triethylammonium chloride; potassium hydroxide; trichlorophosphate; In acetonitrile; 1.2: |Vilsmeier-Haack Formylation;

DOI:10.2174/1570180813666160711155752

upstream raw materials:

4-chloro-phenol

5-chloro-4-formyl-1,3-dimethylpyrazole

1,3-dimethyl-5-pyrazolone

1,3-dimethyl-1H-pyrazol-5-ol

Downstream raw materials:

1,3-dimethyl-5-(p-chlorophenoxy)pyrazol-4-carboaldehydeoxime O-2-fluoro-6,6-dimethyl-hept-2-ene-4-ynyl ether

C₂₃H₂₀Cl₂N₄O₃S

C₁₂H₁₂ClN₃O₂

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