Ethyl 4-(1H-imidazol-1-YL)benzoate

Base Information

• Chemical Name: Ethyl 4-(1H-imidazol-1-YL)benzoate
• CAS No.: 86718-07-2
• Molecular Formula: C12H12N2O2
• Molecular Weight: 216.239
• Hs Code.: 2933290090
• DSSTox Substance ID: DTXSID10540386
• Nikkaji Number: J648.458A
• Wikidata: Q82416387
• Mol file: 86718-07-2.mol

Synonyms:86718-07-2;ETHYL 4-(1H-IMIDAZOL-1-YL)BENZOATE;Ethyl 4-(1-Imidazolyl)benzoate;ethyl 4-imidazol-1-ylbenzoate;MFCD03425368;Ethyl4-(1-Imidazolyl)benzoate;Benzoic acid, 4-(1H-imidazol-1-yl)-, ethyl ester;4-(IMIDAZOL-1-YL)-BENZOIC ACID ETHYL ESTER;SCHEMBL5800533;DTXSID10540386;Ethyl 4-(imidazol-1-yl)benzoate;JXZSKUXJSZZMON-UHFFFAOYSA-N;ethyl 4(1H-imidazol-1-yl)benzoate;AKOS015904148;AC-22876;CS-11038;SY003600;CS-0151757;A863059

Chemical Property of Ethyl 4-(1H-imidazol-1-YL)benzoate

Chemical Property:

• Vapor Pressure: 1.51E-05mmHg at 25°C
• Refractive Index: 1.574
• Boiling Point: 366 °C at 760 mmHg
• Flash Point: 175.2 °C
• PSA: 44.12000
• Density: 1.15 g/cm³
• LogP: 2.04900
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 216.089877630
• Heavy Atom Count: 16
• Complexity: 237

Purity/Quality:

97% ^*data from raw suppliers

Ethyl4-(1H-imidazol-1-yl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)N2C=CN=C2
• Uses: Ethyl 4-(1H-imidazol-1-yl)benzoate

Technology Process of Ethyl 4-(1H-imidazol-1-YL)benzoate

There total 12 articles about Ethyl 4-(1H-imidazol-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: 91.0%

1H-imidazole (288-32-4) + Ethyl 4-bromobenzoate (5798-75-4) → ethyl 4-(imidazol-1-yl)benzoate (86718-07-2)

Guidance literature:

With copper(l) iodide; potassium carbonate; L-proline; PS[DMVBIM][Pro]; In dimethyl sulfoxide; at 90 ℃; for 60h;

DOI:10.1021/ja073633n

Reference yield: 91.0%

1H-imidazole (288-32-4) + 4-iodobenzoic acid ethyl ester (51934-41-9) → ethyl 4-(imidazol-1-yl)benzoate (86718-07-2)

Guidance literature:

With potassium phosphate; copper(l) iodide; In N,N-dimethyl-formamide; at 35 - 40 ℃; for 40h; chemoselective reaction; Inert atmosphere;

DOI:10.1021/jo802669b

Reference yield: 87.0%

1H-imidazole (288-32-4) + C14H19NO4 (502140-40-1) → ethyl 4-(imidazol-1-yl)benzoate (86718-07-2)

Guidance literature:

With sodium t-butanolate; In ethylene glycol; at 100 ℃; for 12h;

DOI:10.1039/d0nj01610a

upstream raw materials:

1H-imidazole

4-fluorobenzoic acid ethyl ester

1-(4-formylphenyl)-1H-imidazole

formaldehyd

Downstream raw materials:

1-(Hydroxymethyl)-4-(1H-imidazol-1-yl)benzene

4-Imidazol-1-yl-benzoic acid hydrazide

1-(4-formylphenyl)-1H-imidazole

(4-Imidazol-1-yl-phenyl)-acetonitrile