4-Butyl-4H-1,2,4-triazole

Base Information

• Chemical Name: 4-Butyl-4H-1,2,4-triazole
• CAS No.: 16227-10-4
• Molecular Formula: C6H11 N3
• Molecular Weight: 125.173
• Hs Code.: 2933990090
• European Community (EC) Number: 240-351-9
• UNII: M9JT714MEJ
• DSSTox Substance ID: DTXSID2042484
• Nikkaji Number: J9.032H
• Wikidata: Q27283726
• Mol file: 16227-10-4.mol

Synonyms:INDAR;triazbutil

Chemical Property of 4-Butyl-4H-1,2,4-triazole

Chemical Property:

• Refractive Index: 1.4690 (estimate)
• Boiling Point: 220.9°Cat760mmHg
• Flash Point: 87.4°C
• PSA: 30.71000
• Density: 1.04g/cm³
• LogP: 1.07820
• Storage Temp.: 2-8°C
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 125.095297364
• Heavy Atom Count: 9
• Complexity: 68.7

Purity/Quality:

99% ^*data from raw suppliers

4-Butyl-4H-1,2,4-triazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCN1C=NN=C1

Technology Process of 4-Butyl-4H-1,2,4-triazole

There total 5 articles about 4-Butyl-4H-1,2,4-triazole 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: 90.0%

→ 4-n-butyl-1,2,4-triazole (16227-10-4)

Guidance literature:

Reference yield: 85.0%

1,2,4-Triazole (288-88-0) + 1-bromo-butane (109-65-9) → 1-butyl-1H-[1,2,4]triazole (6086-22-2) + 4-n-butyl-1,2,4-triazole (16227-10-4)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; at 0 - 20 ℃;

DOI:10.1016/S0040-4039(99)02272-8

Reference yield:

1,2,4-Triazole (288-88-0) + Dibutyl carbonate (542-52-9) → 4-n-butyl-1,2,4-triazole (16227-10-4)

Guidance literature:

With magnesium carbonate; at 200 ℃; for 20h; Inert atmosphere;

upstream raw materials:

1,2,4-Triazole

1-bromo-butane

N-butylamine

orthoformic acid triethyl ester

Downstream raw materials:

1-butyl-3-methylimidazolium chloride

Refernces

• 1、 -. "Pyrazolyl benzyl ether derivatives containing a fluoromethoxyimino group and use thereof as pesticides". . . Retrieved 2008/06/13.
• 2、 Bulger, Paul G.,Cottrell, Ian F.,Cowden, Cameron J.,Davies, Antony J.,Dolling, Ulf-H.. "An investigation into the alkylation of 1,2,4-triazole". . p. 1297 - 1301. Retrieved 2007/10/03.