3-(1H-Imidazol-1-ylmethyl)benzaldehyde

Base Information

• Chemical Name: 3-(1H-Imidazol-1-ylmethyl)benzaldehyde
• CAS No.: 102432-05-3
• Molecular Formula: C11H10 N2 O
• Molecular Weight: 186.21
• Hs Code.: 2933290090
• DSSTox Substance ID: DTXSID00439210
• Wikidata: Q82255125
• Mol file: 102432-05-3.mol

Synonyms:3-(1H-Imidazol-1-ylmethyl)benzaldehyde;102432-05-3;3-(imidazol-1-ylmethyl)benzaldehyde;3-((1h-imidazol-1-yl)methyl)benzaldehyde;3-[(1H-Imidazol-1-yl)methyl]benzaldehyde;Benzaldehyde,3-(1H-imidazol-1-ylmethyl)-;SCHEMBL4066962;DTXSID00439210;1-(3-Formylbenzyl)-1H-imidazole;CEA43205;MFCD08271917;AKOS006222706;PS-6167;CS-0318896;FT-0642486;W-204458

Chemical Property of 3-(1H-Imidazol-1-ylmethyl)benzaldehyde

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 384.2°Cat760mmHg
• PKA: 6.71±0.12(Predicted)
• Flash Point: 186.2°C
• PSA: 34.89000
• Density: 1.12g/cm³
• LogP: 1.74390
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 186.079312947
• Heavy Atom Count: 14
• Complexity: 196

Purity/Quality:

98%min ^*data from raw suppliers

3-(1H-Imidazol-1-ylmethyl)benzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C=O)CN2C=CN=C2

Technology Process of 3-(1H-Imidazol-1-ylmethyl)benzaldehyde

There total 5 articles about 3-(1H-Imidazol-1-ylmethyl)benzaldehyde 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: 40.0%

3-<(1H-imidazol-1-yl)methyl>benzyl alcohol (151055-79-7) → 3-<(1H-imidazol-1-yl)methyl>benzaldehyde (102432-05-3)

Guidance literature:

With oxalyl dichloride; dimethyl sulfoxide; In dichloromethane; at -60 - -50 ℃; for 0.5h;

DOI:10.1021/jm00072a017

Reference yield:

ethyl 3-methylbenzoate (120-33-2) → 3-<(1H-imidazol-1-yl)methyl>benzaldehyde (102432-05-3)

Guidance literature:

Multi-step reaction with 4 steps

1: NBS / CCl₄ / 3 h / Heating

2: dimethylformamide / 5 h / Ambient temperature

3: 80 percent / LiAlH₄ / tetrahydrofuran / 1 h / Ambient temperature

4: 40 percent / DMSO, (COCl)2 / CH₂Cl₂ / 0.5 h / -60 - -50 °C

With N-Bromosuccinimide; lithium aluminium tetrahydride; oxalyl dichloride; dimethyl sulfoxide; In tetrahydrofuran; tetrachloromethane; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm00072a017

Reference yield:

ethyl 3-bromomethylbenzoate (62290-17-9) → 3-<(1H-imidazol-1-yl)methyl>benzaldehyde (102432-05-3)

Guidance literature:

Multi-step reaction with 3 steps

1: dimethylformamide / 5 h / Ambient temperature

2: 80 percent / LiAlH₄ / tetrahydrofuran / 1 h / Ambient temperature

3: 40 percent / DMSO, (COCl)2 / CH₂Cl₂ / 0.5 h / -60 - -50 °C

With lithium aluminium tetrahydride; oxalyl dichloride; dimethyl sulfoxide; In tetrahydrofuran; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm00072a017

upstream raw materials:

3-<(1H-imidazol-1-yl)methyl>benzyl alcohol

ethyl 3-methylbenzoate

ethyl 3-bromomethylbenzoate

ethyl 3-<(1H-imidazol-1-yl)methyl>benzoate

Refernces

• 1、 -. "Imidazolyl compounds and their use as medicaments". . . Retrieved 2008/06/13.