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

Base Information

• Chemical Name: 5-Chloro-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-YL]benzophenone
• CAS No.: 38150-27-5
• Molecular Formula: C17H14ClN3O2
• Molecular Weight: 327.77
• European Community (EC) Number: 253-805-6
• DSSTox Substance ID: DTXSID60191544
• Nikkaji Number: J294.604A
• Wikidata: Q27282752
• ChEMBL ID: CHEMBL3544893
• Mol file: 38150-27-5.mol

Synonyms:3-methyl-4-(2-benzoyl-4-chlorophenyl)-5-hydroxymethyl-1,2,4-triazine;HB-compound

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

Chemical Property:

• Vapor Pressure: 6.11E-15mmHg at 25°C
• Melting Point: 118-120°C
• Boiling Point: 593.7°Cat760mmHg
• Flash Point: 312.8°C
• PSA: 68.01000
• Density: 1.34g/cm³
• LogP: 2.95240
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 327.0774544
• Heavy Atom Count: 23
• Complexity: 417

Purity/Quality:

99.9% ^*data from raw suppliers

2-[3-(Hydroxymethyl)-5-methyl-4-triazolyl]-5-chlorobenzophenone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=NN=C(N1C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3)CO

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

There total 2 articles about 5-Chloro-2-[3-(hydroxymethyl)-5-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: 72.8%

5-chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)benzophenone (36916-19-5) → 5-chloro-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl] benzophenone (38150-27-5)

Guidance literature:

With paraformaldehyde; In 5,5-dimethyl-1,3-cyclohexadiene;

Reference yield: 72.8%

→ 5-chloro-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl] benzophenone (38150-27-5)

Guidance literature:

Reference yield: 74.0%

phthalimide (136918-14-4,85-41-6) + 5-chloro-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl] benzophenone (38150-27-5) → N-<<4-(2-Benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl>-methyl>phthalimide (54196-63-3)

Guidance literature:

With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; for 23h; Ambient temperature;

DOI:10.1002/jhet.5570170331

upstream raw materials:

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

Downstream raw materials:

N-<<4-(2-Benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl>-methyl>phthalimide

2-<3-(hydroxymethyl)-5-(2-dimethylamino)ethyl>-4H-1,2,4-triazol-4-yl-5-chloro-benzophenone

{5-Chloro-2-[3-(1-dimethylaminomethyl-vinyl)-5-hydroxymethyl-[1,2,4]triazol-4-yl]-phenyl}-phenyl-methanone

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