1-butyl-1H-pyrazole

Base Information

• Chemical Name: 1-butyl-1H-pyrazole
• CAS No.: 52096-24-9
• Molecular Formula: C7H12N2
• Molecular Weight: 124.186
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID40200082
• Nikkaji Number: J359.898E
• Wikidata: Q83073115
• Mol file: 52096-24-9.mol

Synonyms:1-butyl-1H-pyrazole;1-butylpyrazole;52096-24-9;n-Butylpyrazole;butyl 1h pyrazol;1H-pyrazole, 1-butyl-;SCHEMBL796651;DTXSID40200082;CCA09624;MFCD08701137;AKOS003673814;AS-57138;CS-0119089;D83149;InChI=1/C7H12N2/c1-2-3-6-9-7-4-5-8-9/h4-5,7H,2-3,6H2,1H

Chemical Property of 1-butyl-1H-pyrazole

Chemical Property:

• Vapor Pressure: 1.02mmHg at 25°C
• Refractive Index: 1.508
• Boiling Point: 184.2 °C at 760 mmHg
• PKA: 2.27±0.10(Predicted)
• Flash Point: 65.2 °C
• PSA: 17.82000
• Density: 0.94 g/cm³
• LogP: 1.68320
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 124.100048391
• Heavy Atom Count: 9
• Complexity: 73.3

Purity/Quality:

NLT 98% ^*data from raw suppliers

1-Butylpyrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCN1C=CC=N1

Technology Process of 1-butyl-1H-pyrazole

There total 9 articles about 1-butyl-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: 93.0%

NH-pyrazole (288-13-1) + 1-bromo-butane (109-65-9) → 1-n-butylpyrazole (52096-24-9)

Guidance literature:

With potassium hydroxide; tetrabutylammomium bromide; for 48h; Ambient temperature;

Reference yield: 84.0%

1-bromo-butane (109-65-9) + 1-trimethylsilylpyrazole (18156-75-7) → 1-n-butylpyrazole (52096-24-9)

Guidance literature:

at 100 ℃; for 26h;

DOI:10.1016/S0022-328X(00)82809-0

Reference yield:

NH-pyrazole (288-13-1) + 4-Bromo-1-butanol (33036-62-3) → 1-n-butylpyrazole (52096-24-9)

Guidance literature:

NH-pyrazole; With potassium hydroxide; In dimethyl sulfoxide; at 80 ℃; for 0.5h;

4-Bromo-1-butanol; In dimethyl sulfoxide;

upstream raw materials:

NH-pyrazole

1-bromo-butane

1-trimethylsilylpyrazole

1-benzylpyrazole

Downstream raw materials:

NH-pyrazole

1-butylene