Methyl 4-(1H-1,2,4-triazol-1-yl)benzoate

Base Information

• Chemical Name: Methyl 4-(1H-1,2,4-triazol-1-yl)benzoate
• CAS No.: 58419-67-3
• Molecular Formula: C₁₀H₉N₃O₂
• Molecular Weight: 203.2
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90594746
• Wikidata: Q82489652
• Mol file: 58419-67-3.mol

Synonyms:58419-67-3;Methyl 4-[1,2,4]triazol-1-yl-benzoate;Methyl 4-(1H-1,2,4-triazol-1-yl)benzoate;Methyl 4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate;methyl 4-(1,2,4-triazol-1-yl)benzoate;METHYL4-[1,2,4]TRIAZOL-1-YL-BENZOATE;SCHEMBL63446;DTXSID90594746;MFCD06204183;AKOS005072418;EA-0709;DB-001596;AM20061008;CS-0453973;A869453;J-522219;Z87589609;Methyl 4-(1H-1 pound not2 pound not4-triazol-1-yl)benzoate

Chemical Property of Methyl 4-(1H-1,2,4-triazol-1-yl)benzoate

Chemical Property:

• Vapor Pressure: 1.24E-05mmHg at 25°C
• Melting Point: 167-169°C
• Boiling Point: 368.8°C at 760 mmHg
• Flash Point: 176.9°C
• PSA: 57.01000
• Density: 1.27g/cm³
• LogP: 1.05390
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 203.069476538
• Heavy Atom Count: 15
• Complexity: 227

Purity/Quality:

98%min ^*data from raw suppliers

Methyl 4-(1H-1,2,4-triazol-1-yl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)N2C=NC=N2

Technology Process of Methyl 4-(1H-1,2,4-triazol-1-yl)benzoate

There total 1 articles about Methyl 4-(1H-1,2,4-triazol-1-yl)benzoate 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: 64.0%

methanol (67-56-1) + [4-(1H-1,2,4-triazol-1-yl)phenyl]methanol (143426-50-0) → methyl 4-(1,2,4-triazol-1-yl)benzoate (58419-67-3)

Guidance literature:

With bismuth(lll) trifluoromethanesulfonate; dichloro bis(acetonitrile) palladium(II); oxygen; potassium carbonate; at 60 ℃; for 3h; Schlenk technique;

DOI:10.1016/j.tet.2017.11.025

upstream raw materials:

methanol

[4-(1H-1,2,4-triazol-1-yl)phenyl]methanol

Refernces