1-(2-Chloroethyl)-5-methyl-1H-pyrazole-4-carbaldehyde

Base Information

• Chemical Name: 1-(2-Chloroethyl)-5-methyl-1H-pyrazole-4-carbaldehyde
• CAS No.: 120842-55-9
• Molecular Formula: C7H9ClN2O
• Molecular Weight: 172.61200
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID50548821
• Wikidata: Q82427655
• Mol file: 120842-55-9.mol

Synonyms:120842-55-9;1-(2-CHLOROETHYL)-5-METHYL-1H-PYRAZOLE-4-CARBALDEHYDE;1-(2-Chloroethyl)-5-methylpyrazole-4-carbaldehyde;DTXSID50548821;MFCD02855986;AKOS006281420;BS-36679;1-(2-chloroethyl)-5-methyl-4-formylpyrazole

Chemical Property of 1-(2-Chloroethyl)-5-methyl-1H-pyrazole-4-carbaldehyde

Chemical Property:

• Vapor Pressure: 0.00199mmHg at 25°C
• Boiling Point: 291.1oC at 760 mmHg
• Flash Point: 129.9oC
• PSA: 34.89000
• Density: 1.25g/cm3
• LogP: 1.24280
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 172.0403406
• Heavy Atom Count: 11
• Complexity: 142

Purity/Quality:

99.90% ^*data from raw suppliers

1-(2-Chloroethyl)-5-methyl-1H-pyrazole-4-carbaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=NN1CCCl)C=O

Technology Process of 1-(2-Chloroethyl)-5-methyl-1H-pyrazole-4-carbaldehyde

There total 2 articles about 1-(2-Chloroethyl)-5-methyl-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: 8.5%

C8H12N2O2 + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 1-(2-chloroethyl)-5-methyl-4-formylpyrazole (120842-55-9) + C9H12N2O3

Guidance literature:

With trichlorophosphate; at 90 - 100 ℃; for 1h;

DOI:10.1134/S1070363215050333

Reference yield:

1-(2'-hydroxyethyl)-5-methylpyrazole (42046-90-2) → 1-(2-chloroethyl)-5-methyl-4-formylpyrazole (120842-55-9) + C9H12N2O3

Guidance literature:

Multi-step reaction with 2 steps

1: copper diacetate

2: trichlorophosphate / 1 h / 90 - 100 °C

With copper diacetate; trichlorophosphate; 2: |Vilsmeier-Haack Formylation;

DOI:10.1134/S1070363215050333

Reference yield: 72.0%

1-(2-chloroethyl)-5-methyl-4-formylpyrazole (120842-55-9) → 1-(2-chloroethyl)-5-methyl-4-pyrazolecarboxylic acid (956781-18-3)

Guidance literature:

With potassium permanganate; N-benzyl-N,N,N-triethylammonium chloride; In water; benzene; at 20 - 30 ℃; for 12h;

DOI:10.1134/S1070363210050257

upstream raw materials:

N,N-dimethyl-formamide

1-(2'-hydroxyethyl)-5-methylpyrazole

Downstream raw materials:

1-(2-chloroethyl)-5-methyl-4-pyrazolecarboxylic acid