Benzonitrile, 4-(1,1-dimethylethyl)-2-ethoxy- (9CI)

Base Information

• Chemical Name: Benzonitrile, 4-(1,1-dimethylethyl)-2-ethoxy- (9CI)
• CAS No.: 168036-27-9
• Molecular Formula: C13H17NO
• Molecular Weight: 203.28000
• Hs Code.: 2926909090
• Mol file: 168036-27-9.mol

Synonyms:4-(tert-Butyl)-2-ethoxybenzonitrile;

Chemical Property of Benzonitrile, 4-(1,1-dimethylethyl)-2-ethoxy- (9CI)

Chemical Property:

• PSA: 33.02000
• LogP: 3.25448

Purity/Quality:

98%min ^*data from raw suppliers

4-(tert-Butyl)-2-ethoxybenzonitrile 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of Benzonitrile, 4-(1,1-dimethylethyl)-2-ethoxy- (9CI)

There total 2 articles about Benzonitrile, 4-(1,1-dimethylethyl)-2-ethoxy- (9CI) 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:

4-tert-butyl-2-hydroxybenzonitrile (145818-28-6) → 4-(tert-butyl)-2-ethoxybenzonitrile (168036-27-9)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; for 2h; Heating;

DOI:10.1016/j.bmcl.2004.01.041

Reference yield:

3-tert-butylphenyol (585-34-2) → 4-(tert-butyl)-2-ethoxybenzonitrile (168036-27-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 1,2-dichloro-ethane / 17 h / Heating

1.2: 65 percent / KOH / 2-methyl-propan-2-ol / 0.33 h / Heating

2.1: K₂CO₃ / dimethylformamide / 2 h / Heating

With potassium carbonate; In 1,2-dichloro-ethane; N,N-dimethyl-formamide;

DOI:10.1016/j.bmcl.2004.01.041

Reference yield: 59.0%

diphenylphosphane (829-85-6) + 4-(tert-butyl)-2-ethoxybenzonitrile (168036-27-9) → 4-(tert-butyl)-2-(diphenylphosphaneyl)benzonitrile

Guidance literature:

With potassium tert-butylate; In cyclohexane; at 80 ℃; for 15h; Sealed tube; Inert atmosphere;

DOI:10.1021/acs.orglett.1c03227

upstream raw materials:

4-tert-butyl-2-hydroxybenzonitrile

3-tert-butylphenyol

Refernces