Methyl 4-(1H-imidazol-1-yl)benzoate

Base Information

• Chemical Name: Methyl 4-(1H-imidazol-1-yl)benzoate
• CAS No.: 101184-08-1
• Molecular Formula: C11H10 N2 O2
• Molecular Weight: 202.213
• Hs Code.: 2933290090
• European Community (EC) Number: 621-996-9
• DSSTox Substance ID: DTXSID00377582
• Nikkaji Number: J1.982.863H
• Wikidata: Q82166845
• ChEMBL ID: CHEMBL1599092
• Mol file: 101184-08-1.mol

Synonyms:Methyl 4-(1H-imidazol-1-yl)benzoate;101184-08-1;methyl 4-(1H-imidazol-1-yl)benzenecarboxylate;methyl 4-imidazol-1-ylbenzoate;Bionet2_000221;YSWG068;MLS000694657;Benzoic acid, 4-(1H-imidazol-1-yl)-, methyl ester;SCHEMBL1022965;CHEMBL1599092;DTXSID00377582;KUBBZTZQWIGHFH-UHFFFAOYSA-N;HMS1364K01;HMS2593K21;HMS3381G18;AMY29165;MFCD00127080;1-(4'-methoxycarbonylphenyl)imidazole;AKOS005069465;SMR000332960;1-(4-Methoxycarbonylphenyl)-1H-imidazole;CS-0034868;FT-0679992;Methyl 4-(1H-imidazol-1-yl)benzoate, 99%;4-(1H-imidazol-1-yl)benzoic acid methyl ester;4-(1H -Imidazol-1-yl)benzoic acid methyl ester;4-(1H-Imidazole-1-yl)benzoic acid methyl ester;11A-039;A897220;J-522220;J-640094;J-800097;METHYL4-(1H-IMIDAZOL-1-YL)BENZENECARBOXYLATE

Chemical Property of Methyl 4-(1H-imidazol-1-yl)benzoate

Chemical Property:

• Vapor Pressure: 3.28E-05mmHg at 25°C
• Melting Point: 124-127 °C(lit.)
• Boiling Point: 354.7°Cat760mmHg
• PKA: 5.06±0.10(Predicted)
• Flash Point: 168.3°C
• PSA: 44.12000
• Density: 1.18g/cm³
• LogP: 1.65890
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 202.074227566
• Heavy Atom Count: 15
• Complexity: 225

Purity/Quality:

98%,99%, ^*data from raw suppliers

Methyl 4-(1H-imidazol-1-yl)benzoate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)N2C=CN=C2

Technology Process of Methyl 4-(1H-imidazol-1-yl)benzoate

There total 9 articles about Methyl 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: 90.0%

methanol (67-56-1) + 1-(4-formylphenyl)-1H-imidazole (10040-98-9) → 4-(1H-imidazol-1-yl)benzoic acid methyl ester (101184-08-1)

Guidance literature:

methanol; 1-(4-formylphenyl)-1H-imidazole; With tris(pentafluorophenyl)borate; for 0.25h; Green chemistry;

With tert.-butylhydroperoxide; In decane; for 24h; Green chemistry;

DOI:10.1016/j.tetlet.2015.01.033

Reference yield: 89.0%

1H-imidazole (288-32-4) + 4-methoxycarbonylphenyl bromide (619-42-1) → 4-(1H-imidazol-1-yl)benzoic acid methyl ester (101184-08-1)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 30 ℃; for 10h; Inert atmosphere; Irradiation;

DOI:10.1002/chem.202003390

Reference yield: 84.0%

1H-imidazole (288-32-4) + 4-methoxycarbonylphenylboronic acid (99768-12-4) → 4-(1H-imidazol-1-yl)benzoic acid methyl ester (101184-08-1)

Guidance literature:

With Cu^I-USY zeolite; In methanol; at 65 ℃; for 17h;

DOI:10.1055/s-0036-1588652

upstream raw materials:

1H-imidazole

methyl 4-flurobenzoate

formaldehyd

4-methoxycarbonyl aniline

Downstream raw materials:

N-<2-(diethylamino)ethyl>-4-(1H-imidazol-1-yl)benzamide dihydrochloride

4-(1H-imidazol-1-yl)benzoic acid

1-(4-(methoxycarbonyl)phenyl)-3-phenyl-1H-imidazol-3-ium tetrafluoroborate

C₂₁H₂₄Cl₂N₂O₂Ru

Refernces

• 1、 Khattri, Ram B.,Morris, Daniel L.,Davis, Caroline M.,Bilinovich, Stephanie M.,Caras, Andrew J.,Panzner, Matthew J.,Debord, Michael A.,Leeper, Thomas C.. "An NMR-guided screening method for selective fragment docking and synthesis of a warhead inhibitor". . . Retrieved 2016.
• 2、 Mondal, Bijnaneswar,Bhandari, Pallab,Mukherjee, Partha Sarathi. "Nucleation of Tiny Silver Nanoparticles by Using a Tetrafacial Organic Molecular Barrel: Potential Use in Visible-Light-Triggered Photocatalysis". supporting information. p. 15007 - 15015. Retrieved 2020/10/19.
• 3、 Wu, Fengtian,Nan, Chenlong,Ma, Minyang,Li, Huiqin,Xie, Jianwei. "Commercial drug norfloxacin as a novel ligand for the copper-catalyzed N-arylation of imidazole with aryl halides". . . Retrieved 2019/09/06.