2-Isobutylbenzoxazole

Base Information

• Chemical Name: 2-Isobutylbenzoxazole
• CAS No.: 6797-50-8
• Molecular Formula: C11H13 N O
• Molecular Weight: 175.23
• Hs Code.: 2934999090
• European Community (EC) Number: 229-870-1
• DSSTox Substance ID: DTXSID00218163
• Nikkaji Number: J298.120C
• Wikidata: Q83094945
• Mol file: 6797-50-8.mol

Synonyms:2-Isobutylbenzoxazole;6797-50-8;EINECS 229-870-1;2-(2-Methylpropyl)benzoxazole;SCHEMBL5535419;DTXSID00218163;Benzoxazole, 2-(2-methylpropyl)-

Chemical Property of 2-Isobutylbenzoxazole

Chemical Property:

• Vapor Pressure: 0.0408mmHg at 25°C
• Boiling Point: 247.2°C at 760 mmHg
• Flash Point: 96°C
• PSA: 26.03000
• Density: 1.057g/cm³
• LogP: 3.02630
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 175.099714038
• Heavy Atom Count: 13
• Complexity: 170

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC1=NC2=CC=CC=C2O1

Technology Process of 2-Isobutylbenzoxazole

There total 4 articles about 2-Isobutylbenzoxazole 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: 84.0%

C11H15NO → 2-(isobutyl)benzoxazole (6797-50-8)

Guidance literature:

With tert.-butylhydroperoxide; hemoglobin from vitreoscilla; acetic acid; In ethyl acetate; at 20 ℃; for 2h;

DOI:10.1002/cctc.201801760

Reference yield: 54.0%

benzoxazole (273-53-0,29791-96-6) + Isobutyl iodide (513-38-2) → 2-(isobutyl)benzoxazole (6797-50-8)

Guidance literature:

With bis[(2-(N,N-dimethylaminoethyl))]ether; C₃₄H₃₅CuN₃P; sodium t-butanolate; In toluene; at 100 ℃; for 16h; Inert atmosphere;

DOI:10.1021/ol300348w

Reference yield:

i-Amyl alcohol (123-51-3) + 2-hydroxynitrobenzene (88-75-5,78813-12-4) → 2-(isobutyl)benzoxazole (6797-50-8)

Guidance literature:

aluminum oxide; copper; at 300 - 310 ℃;

DOI:10.1007/BF00742357

upstream raw materials:

isobutylamide

2-amino-phenol

i-Amyl alcohol

2-hydroxynitrobenzene

Refernces

• 1、 -. "A by bio-catalytic oxidation cyclized synthesis of 2 - substituted benzoxazole compound green method (by machine translation)". Paragraph 0050; 0051; 0052. . Retrieved 2018/10/11.