Methyl 3-(1H-benzo[D]imidazol-2-YL)benzoate

Base Information

• Chemical Name: Methyl 3-(1H-benzo[D]imidazol-2-YL)benzoate
• CAS No.: 421552-88-7
• Molecular Formula: C15H12N2O2
• Molecular Weight: 252.26800
• Hs Code.: 2933290090
• DSSTox Substance ID: DTXSID90587638
• Nikkaji Number: J1.987.538E
• Wikidata: Q82480133
• Mol file: 421552-88-7.mol

Synonyms:421552-88-7;METHYL 3-(1H-BENZO[D]IMIDAZOL-2-YL)BENZOATE;3-(1H-Benzoimidazol-2-yl)-benzoic acid methyl ester;Methyl 3-(1H-benzimidazol-2-yl)benzoate;MFCD06660381;methyl 3-(1H-1,3-benzodiazol-2-yl)benzoate;SCHEMBL3335676;3-(1h-benzo[d]imidazol-2-yl)benzoic acid methyl ester;DTXSID90587638;AKOS005257518;MCULE-6727339656;A924028;METHYL3-(1H-BENZO[D]IMIDAZOL-2-YL)BENZOATE

Chemical Property of Methyl 3-(1H-benzo[D]imidazol-2-YL)benzoate

Chemical Property:

• Vapor Pressure: 4.36E-09mmHg at 25°C
• Boiling Point: 472.2oC at 760 mmHg
• Flash Point: 239.4oC
• PSA: 54.98000
• Density: 1.272g/cm3
• LogP: 3.01650
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 252.089877630
• Heavy Atom Count: 19
• Complexity: 334

Purity/Quality:

97% ^*data from raw suppliers

Methyl3-(1H-benzo[d]imidazol-2-yl)benzoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC(=C1)C2=NC3=CC=CC=C3N2

Technology Process of Methyl 3-(1H-benzo[D]imidazol-2-YL)benzoate

There total 2 articles about Methyl 3-(1H-benzo[D]imidazol-2-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: 26.9%

isophthaloyl fluoride (5310-45-2) → methyl 3-(1H-benzo[d]imidazol-2-yl)benzoate (421552-88-7)

Guidance literature:

Multistep reaction.;

DOI:10.1016/j.tetlet.2003.10.095

Reference yield:

isophthalic acid (121-91-5) → methyl 3-(1H-benzo[d]imidazol-2-yl)benzoate (421552-88-7)

Guidance literature:

Multi-step reaction with 2 steps

1: HF; dicyclohexylcarbodiimide / pyridine; CH₂Cl₂ / 20 °C

With hydrogen fluoride; dicyclohexyl-carbodiimide; In pyridine; dichloromethane;

DOI:10.1016/j.tetlet.2003.10.095

Reference yield: 91.0%

methyl 3-(1H-benzo[d]imidazol-2-yl)benzoate (421552-88-7) + methyl iodide (74-88-4) → methyl 3-(1-methyl-1H-benzo[d]imidazol-2-yl)benzoate

Guidance literature:

methyl 3-(1H-benzo[d]imidazol-2-yl)benzoate; With sodium hydride; In N,N-dimethyl-formamide; mineral oil; at 0 - 20 ℃; for 2h;

methyl iodide; In N,N-dimethyl-formamide; mineral oil; for 2.5h;

upstream raw materials:

isophthaloyl fluoride

isophthalic acid