4-(2-chloroethyl)-1H-pyrazole

Base Information

• Chemical Name: 4-(2-chloroethyl)-1H-pyrazole
• CAS No.: 438475-37-7
• Molecular Formula: C5H7ClN2
• Molecular Weight: 130.58
• European Community (EC) Number: 892-981-4
• DSSTox Substance ID: DTXSID00597788
• Wikidata: Q82493428
• Mol file: 438475-37-7.mol

Synonyms:4-(2-chloroethyl)-1H-pyrazole;438475-37-7;MFCD08059907;CHEMBRDG-BB 4013290;SCHEMBL16032434;AMY9136;DTXSID00597788;STL583934;AKOS006227940;AS-59983;DB-070478;CS-0452522;EN300-51357;D95803;A826431;A905090

Chemical Property of 4-(2-chloroethyl)-1H-pyrazole

Chemical Property:

• Vapor Pressure: 0.0056mmHg at 25°C
• Boiling Point: 282.9°C at 760 mmHg
• PKA: 14.29±0.50(Predicted)
• Flash Point: 151.9°C
• PSA: 28.68000
• Density: 1.241g/cm³
• LogP: 1.19100
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 130.0297759
• Heavy Atom Count: 8
• Complexity: 67.4

Purity/Quality:

97% ^*data from raw suppliers

4-(2-Chloroethyl)-1H-pyrazole 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=NN1)CCCl

Technology Process of 4-(2-chloroethyl)-1H-pyrazole

There total 2 articles about 4-(2-chloroethyl)-1H-pyrazole 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%

2-(1H-pyrazol-4-yl)ethan-1-ol (180207-57-2) → 4-(2-chloroethyl)-1H-pyrazole (438475-37-7)

Guidance literature:

With thionyl chloride; at 70 ℃; for 0.25h;

Reference yield:

3-(diethoxymethyl)-2-ethoxytetrahydrofuran (177940-20-4) → 4-(2-chloroethyl)-1H-pyrazole (438475-37-7)

Guidance literature:

Multi-step reaction with 2 steps

1: aqueous ethanol; N₂H₄+2 HCl

2: SOCl₂

With thionyl chloride; hydrazine hydrochloride; ethanol;

DOI:10.1021/ja01112a050

Reference yield: 59.0%

4-(2-chloroethyl)-1H-pyrazole (438475-37-7) + phthalimide potassium salt (1074-82-4) → N-[2-(1H-pyrazol-4-yl)-ethyl]-phthalimide (1195687-62-7)

Guidance literature:

With sodium hydrogencarbonate; In N,N-dimethyl-formamide; at 100 ℃;

upstream raw materials:

2-(1H-pyrazol-4-yl)ethan-1-ol

3-(diethoxymethyl)-2-ethoxytetrahydrofuran

Downstream raw materials:

2-(1-methyl-1H-pyrazol-4-yl)ethanamine

N-[2-(1H-pyrazol-4-yl)-ethyl]-phthalimide