5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-YL)benzophenone

Base Information

• Chemical Name: 5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-YL)benzophenone
• CAS No.: 36916-19-5
• Molecular Formula: C16H12 Cl N3 O
• Molecular Weight: 297.744
• European Community (EC) Number: 609-311-1
• UNII: LWT0XBZ74S
• DSSTox Substance ID: DTXSID70190402
• Wikidata: Q27283224
• Mol file: 36916-19-5.mol

Synonyms:36916-19-5;5-CHLORO-2-(3-METHYL-4H-1,2,4-TRIAZOL-4-YL)BENZOPHENONE;UNII-LWT0XBZ74S;LWT0XBZ74S;5-CHLOOR-2-(3-METHYL-4H-1,2,4-TRIAZOOL-4-YL)BENZOFENON;Alprazolam impurity C [EP];Benzophenone, 5-chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)-;[5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]-phenylmethanone;(5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)phenyl)phenylmethanone;Methanone, (5-chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)phenyl)phenyl-;4-(2-Benzoyl-4-chlorophenyl)-3-methyl-4h-1,2,4-triazole;Methanone, [5-chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)phenyl]phenyl-;SCHEMBL11708096;DTXSID70190402;VUIFLGOWWHHEKJ-UHFFFAOYSA-N;AKOS023249370;ALPRAZOLAM IMPURITY C [EP IMPURITY];CS-0237922;FT-0664822;NS00030120;EN300-18810299;Q27283224;Z3242555320;5-chloro-2-(3-methyl-4H-1,2,4-triazol-4 -yl)benzophenone;(5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)phenyl)(phenyl)methanone

Chemical Property of 5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-YL)benzophenone

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.649
• Boiling Point: 529.798°C at 760 mmHg
• Flash Point: 274.212°C
• PSA: 47.78000
• Density: 1.291g/cm³
• LogP: 3.46010
• Storage Temp.: Refrigerator
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 297.0668897
• Heavy Atom Count: 21
• Complexity: 373

Purity/Quality:

99.9% ^*data from raw suppliers

5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)benzophenone ^*data from reagent 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=C3
• Uses: An impurity of Alprazolam (A575650). An impurity of Alprazolam

Technology Process of 5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-YL)benzophenone

There total 10 articles about 5-Chloro-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: 72.1%

7-Chloro-1-methyl-5-phenyl-s-triazolo<4,3-a>quinoline (36916-18-4) → 5-chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)benzophenone (36916-19-5)

Guidance literature:

With potassium permanganate; sodium periodate; potassium carbonate; In water; acetone; for 100.7h;

DOI:10.1002/jhet.5570170331

Reference yield: 59.7%

4-(2-benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-carboxaldehyde (36916-20-8) → 5-chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)benzophenone (36916-19-5)

Guidance literature:

With sodium hydroxide; silver nitrate; In methanol; water; for 18h; Ambient temperature;

DOI:10.1002/jhet.5570170331

Reference yield: 50.65%

alprazolam (28981-97-7) → 5-chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)benzophenone (36916-19-5) + triazolaminoquinoleine (448950-89-8)

Guidance literature:

In methanol; at 50 ℃; for 360h; aq. buffer; Irradiation;

upstream raw materials:

7-Chloro-1-methyl-5-phenyl-s-triazolo<4,3-a>quinoline

4-(2-benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-carboxaldehyde

alprazolam

2,6-dichloro-4-phenylquinoline

Downstream raw materials:

5-chloro-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl] benzophenone

2-(3-bromo-5-methyl-[1,2,4]triazol-4-yl)-5-chloro-benzophenone

7-Chloro-5-phenyl-[1,2,4]triazolo[4,3-a]quinoline-4-carbaldehyde

(Z)-2-[4-(2-Benzoyl-4-chloro-phenyl)-4H-[1,2,4]triazol-3-yl]-3-dimethylamino-propenal

Refernces

• 1、 Gonsalves, Alexandra Rocha,Pineiro, Marta,Martins, Jose Manuel,Barata, Pedro A.,Menezesc, Jose C.. "Identification of Alprazolam and its degradation products using LC-MS-MS". experimental part. p. 128 - 141. Retrieved 2010/08/07.
• 2、 Hester Jr.. "Novel synthesis of the pharmacologically important 1-substituted-6-phenyl-4H-s-triazolo[4,3-α][1,4]benzodiazepines". . p. 575 - 581. Retrieved 2007/10/02.