1-[Bis(4-chlorophenyl)methyl]-1,2,4-triazole

Base Information

• Chemical Name: 1-[Bis(4-chlorophenyl)methyl]-1,2,4-triazole
• CAS No.: 102994-04-7
• Molecular Formula: C15H11 Cl2 N3
• Molecular Weight: 304.178
• DSSTox Substance ID: DTXSID50400854
• Nikkaji Number: J272.149J
• Wikidata: Q82203899
• ChEMBL ID: CHEMBL341386
• Mol file: 102994-04-7.mol

Synonyms:102994-04-7;1,4'-Dichlorobenzyl-1,2,4-triazole;1-[bis(4-chlorophenyl)methyl]-1,2,4-triazole;1,4'-Dihlorobenzhydryl-1,2,4-triazole;CHEMBL341386;1-(Bis(4-chlorophenyl)methyl)-1H-1,2,4-triazole;1-[Bis(4-chlorophenyl)methyl]-1H-1,2,4-triazole;DTXSID50400854;BDBM50014780;AKOS015961626;AC-14368;FT-0642512;J-000853;1-[Bis-(4-chloro-phenyl)-methyl]-1H-[1,2,4]triazole

Chemical Property of 1-[Bis(4-chlorophenyl)methyl]-1,2,4-triazole

Chemical Property:

• Boiling Point: 480.1±55.0 °C(Predicted)
• PKA: 1.95±0.11(Predicted)
• Flash Point: 244.2oC
• PSA: 30.71000
• Density: 1.33±0.1 g/cm3(Predicted)
• LogP: 4.22260
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 303.0330028
• Heavy Atom Count: 20
• Complexity: 278

Purity/Quality:

98%min ^*data from raw suppliers

1,4'-DICHLOROBENZHYDRYL-1,2,4-TRIAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)N3C=NC=N3)Cl

Technology Process of 1-[Bis(4-chlorophenyl)methyl]-1,2,4-triazole

There total 7 articles about 1-[Bis(4-chlorophenyl)methyl]-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: 85.0%

1,2,4-Triazole (288-88-0) + 1-[bromo(4-chlorophenyl)methyl]-4-chlorobenzene (6306-46-3) → 1--1H-1,2,4-triazole (102994-04-7)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 50 ℃; Inert atmosphere; Schlenk technique;

DOI:10.1021/acs.orglett.7b00732

Reference yield: 82.0%

1,2,4-Triazole (288-88-0) + 4,4'-dichlorobenzophenone (90-97-1) → 1--1H-1,2,4-triazole (102994-04-7)

Guidance literature:

With toluene-4-sulfonic acid; In toluene; for 20h; Heating;

DOI:10.3987/com-99-s9

Reference yield:

4-chlorobenzaldehyde (104-88-1) → 1--1H-1,2,4-triazole (102994-04-7)

Guidance literature:

Multi-step reaction with 3 steps

1: -78 - 20 °C

2: phosphorus tribromide / diethyl ether / 20 °C

3: potassium carbonate / N,N-dimethyl-formamide / 50 °C

With phosphorus tribromide; potassium carbonate; In diethyl ether; N,N-dimethyl-formamide;

upstream raw materials:

1,2,4-Triazole

chlorobis(4-chlorophenyl)methane

4,4'-dichlorobenzophenone

1-[bromo(4-chlorophenyl)methyl]-4-chlorobenzene

Downstream raw materials:

letrozol

4,4'-Dichlorobenzophenone

Refernces

• 1、 -. "Preparation method of aromatic nitrile compound or heteroaromatic nitrile compound". Paragraph 0231; 0232. . Retrieved 2018/11/03.
• 2、 El Hage, Salome,Lajoie, Barbora,Feuillolay, Catherine,Roques, Christine,Baziard, Genevieve. "Synthesis, antibacterial and antifungal activities of bifonazole derivatives". experimental part. p. 402 - 410. Retrieved 2012/01/11.