2-(4-Fluorophenyl)-4-methyl-1H-imidazole

Base Information

• Chemical Name: 2-(4-Fluorophenyl)-4-methyl-1H-imidazole
• CAS No.: 104575-40-8
• Molecular Formula: C10H9 F N2
• Molecular Weight: 176.193
• Hs Code.: 2933290090
• DSSTox Substance ID: DTXSID90146582
• Wikidata: Q83011425
• Mol file: 104575-40-8.mol

Synonyms:104575-40-8;2-(4-Fluorophenyl)-4-methyl-1H-imidazole;2-(4-FLUORO-PHENYL)-4-METHYL-1H-IMIDAZOLE;2-(4-fluorophenyl)-5-methyl-1H-imidazole;1H-Imidazole, 2-(4-fluorophenyl)-4-methyl-;MFCD08668975;DTXSID90146582;C10-H9-F;2-(p-fluorophenyl)-4-methylimidazole;AKOS006290502;AKOS032958452;SB30361;SY268361;CS-0340366;C14075;(+/-)-6-CHLORO-7,8-DIHYDROXY-1-PHENYL-2,3,4,5-TETRAHYDRO-1H-3-BENZAZEPINEHYDROBROMIDE

Chemical Property of 2-(4-Fluorophenyl)-4-methyl-1H-imidazole

Chemical Property:

• Vapor Pressure: 0.000125mmHg at 25°C
• Melting Point: 185-187 °C(Solv: acetonitrile (75-05-8))
• Boiling Point: 345.2°Cat760mmHg
• PKA: 13.11±0.10(Predicted)
• Flash Point: 162.5°C
• PSA: 28.68000
• Density: 1.2g/cm³
• LogP: 2.52420
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 176.07497646
• Heavy Atom Count: 13
• Complexity: 166

Purity/Quality:

≥95% ^*data from raw suppliers

2-(4-Fluorophenyl)-5-methyl-1H-imidazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CN=C(N1)C2=CC=C(C=C2)F

Technology Process of 2-(4-Fluorophenyl)-4-methyl-1H-imidazole

There total 2 articles about 2-(4-Fluorophenyl)-4-methyl-1H-imidazole 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:

2-aminopropionaldehyde diethyl acetal (55064-41-0) + ethyl 4-fluorobenzimidate (52162-47-7) → 4-methyl-2-(4-fluorophenyl)imidazole (104575-40-8)

Guidance literature:

With hydrogenchloride; acetic acid; Yield given. Multistep reaction; 1.) 100 deg C, 2 h, 2.) 100 deg C, 30 min;

DOI:10.1021/jm00384a025

Reference yield:

4-fluorobenzonitrile (1194-02-1,143234-87-1) → 4-methyl-2-(4-fluorophenyl)imidazole (104575-40-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 67 percent / HCl(g) / 144 h / 20 °C

2: 1.) glacial acetic acid, 2.) 5 N HCl / 1.) 100 deg C, 2 h, 2.) 100 deg C, 30 min

With hydrogenchloride; acetic acid;

DOI:10.1021/jm00384a025

Reference yield: 52.0%

4-methyl-2-(4-fluorophenyl)imidazole (104575-40-8) → 4-methyl-5-nitro-2-(4-fluorophenyl)imidazole (104575-41-9)

Guidance literature:

With nitric acid; acetic anhydride; at 100 ℃; for 0.25h;

DOI:10.1021/jm00384a025

upstream raw materials:

2-aminopropionaldehyde diethyl acetal

ethyl 4-fluorobenzimidate

4-fluorobenzonitrile

Downstream raw materials:

4-methyl-5-nitro-2-(4-fluorophenyl)imidazole

1,5-dimethyl-2-(4-fluorophenyl)-4-nitroimidazole

1,4-dimethyl-2-(4-fluorophenyl)-5-nitroimidazole

1-methyl-2-(4-fluorophenyl)-4-(2-hydroxyethyl)-5-nitroimidazole

Refernces