2-Tert-butoxybenzonitrile

Base Information

• Chemical Name: 2-Tert-butoxybenzonitrile
• CAS No.: 218797-78-5
• Molecular Formula: C11H13NO
• Molecular Weight: 175.23
• European Community (EC) Number: 967-242-5
• Nikkaji Number: J1.094.437F
• Mol file: 218797-78-5.mol

Synonyms:2-TERT-BUTOXYBENZONITRILE;218797-78-5;2-TERT-BUTOXY-BENZONITRILE;2-(TERT-BUTOXY)BENZONITRILE;2-[(2-methylpropan-2-yl)oxy]benzonitrile;SCHEMBL2154632;MFCD03425272;AKOS009262172;AB14655;G38091;EN300-8047465

Chemical Property of 2-Tert-butoxybenzonitrile

Chemical Property:

• PSA: 33.02000
• LogP: 2.73558
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 175.099714038
• Heavy Atom Count: 13
• Complexity: 208

Purity/Quality:

98%min ^*data from raw suppliers

2-tert-Butoxy-benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC1=CC=CC=C1C#N

Technology Process of 2-Tert-butoxybenzonitrile

There total 5 articles about 2-Tert-butoxybenzonitrile 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: 99.0%

2-fluorobenzonitrile (394-47-8) + potassium tert-butylate (865-47-4) → 2-(tert-butoxy)benzonitrile (218797-78-5)

Guidance literature:

In tetrahydrofuran; at 0 - 23 ℃; for 2h;

DOI:10.1021/jo981647t

Reference yield: 95.0%

2-fluorobenzonitrile (394-47-8) + tert-butyl alcohol (75-65-0) → 2-(tert-butoxy)benzonitrile (218797-78-5)

Guidance literature:

With potassium hexamethylsilazane; In tetrahydrofuran; at 0 - 23 ℃; for 2h;

DOI:10.1021/jo981647t

Reference yield: 52.0%

2-methoxy-benzonitrile (6609-56-9) + potassium tert-butylate (865-47-4) → 2-(tert-butoxy)benzonitrile (218797-78-5)

Guidance literature:

In 1,4-dioxane; at 80 ℃; for 16h; Inert atmosphere; Sealed tube; Glovebox;

DOI:10.1021/acs.orglett.8b01696

upstream raw materials:

2-fluorobenzonitrile

potassium tert-butylate

tert-butyl alcohol

2-N,N-dimethylaminobezonitrile

Downstream raw materials:

salicylonitrile

2-butoxybenzonitrile

2-methoxy-benzonitrile

2-isopropoxybenzonitrile