2',5-Dichloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)benzophenone

Base Information

• Chemical Name: 2',5-Dichloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)benzophenone
• CAS No.: 54196-61-1
• Molecular Formula: C₁₆H₁₁Cl₂N₃O
• Molecular Weight: 332.189
• Hs Code.: 2933990090
• European Community (EC) Number: 611-110-9
• DSSTox Substance ID: DTXSID80347844
• Wikidata: Q82122116
• Mol file: 54196-61-1.mol

Synonyms:2',5-Dichloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)benzophenone;54196-61-1;SCHEMBL11824533;DTXSID80347844;2',5-dichloro-2-(3-methyl-4H-1,2,4-triazol-4 -yl)benzophenone;2',5-Dichloro-2-[3-methyl-(4H)-1,2,4-triazol-4-yl]benzophenone;[5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)phenyl](2-chlorophenyl)methanone #

Chemical Property of 2',5-Dichloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)benzophenone

Chemical Property:

• Vapor Pressure: 2.22E-12mmHg at 25°C
• Refractive Index: 1.66
• Boiling Point: 555.5°C at 760 mmHg
• Flash Point: 289.8°C
• PSA: 47.78000
• Density: 1.38g/cm³
• LogP: 4.11350
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 331.0279174
• Heavy Atom Count: 22
• Complexity: 409

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN=CN1C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3Cl

Technology Process of 2',5-Dichloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)benzophenone

There total 3 articles about 2',5-Dichloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)benzophenone 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: 59.0%

formic acid (64-18-6) + 3-Amino-6-chloro-4-(2-chlorophenyl)-3,4-dihydro-4-hydroxy-2-methylquinazoline (54567-12-3) → 5-chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)-2'-chlorobenzophenone (54196-61-1)

Guidance literature:

at 110 ℃; for 5h;

DOI:10.1002/jhet.5570170331

Reference yield:

(2-amino-5-chloro-phenyl)-(2-chloro-phenyl)-methanone (2958-36-3,53960-29-5) → 5-chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)-2'-chlorobenzophenone (54196-61-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 1) acetic acid; 2) N₂H₄*H₂O, acetic acid / 1)benzene, reflux 20 min ; 2)ethanol, room temp.17 h.

2: 59 percent / 5 h / 110 °C

With hydrazine hydrate; acetic acid;

DOI:10.1002/jhet.5570170331

Reference yield:

→ 5-chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)-2'-chlorobenzophenone (54196-61-1)

Guidance literature:

aus Diphenylmethan-derivat 5b und Jones-Reagens;

DOI:10.1021/jm00230a016

upstream raw materials:

formic acid

3-Amino-6-chloro-4-(2-chlorophenyl)-3,4-dihydro-4-hydroxy-2-methylquinazoline

(2-amino-5-chloro-phenyl)-(2-chloro-phenyl)-methanone

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