2,5,6-Trimethylbenzoxazole

Base Information

• Chemical Name: 2,5,6-Trimethylbenzoxazole
• CAS No.: 19219-98-8
• Molecular Formula: C10H11NO
• Molecular Weight: 161.203
• Hs Code.: 2934999090
• European Community (EC) Number: 242-887-9
• NSC Number: 73186
• UNII: OW17OD04B8
• DSSTox Substance ID: DTXSID4066466
• Nikkaji Number: J182.548H
• Wikidata: Q63398582
• ChEMBL ID: CHEMBL1727027
• Mol file: 19219-98-8.mol

Synonyms:2,5,6-Trimethylbenzoxazole;19219-98-8;2,5,6-Trimethylbenzo[d]oxazole;Benzoxazole, 2,5,6-trimethyl-;2,5,6-trimethyl-1,3-benzoxazole;MLS002693848;OW17OD04B8;EINECS 242-887-9;NSC 73186;NSC-73186;2,5,6-TriMethyl-Benzoxazole;NSC73186;2,6-Trimethylbenzoxazole;2,5,6-Trimethylbenzoxazol;Benzoxazole,5,6-trimethyl-;NCIOpen2_000599;UNII-OW17OD04B8;SCHEMBL862784;CHEMBL1727027;DTXSID4066466;HMS3085D09;MFCD00022849;AKOS015914558;(1,5-Cyclooctadiene)rhodiumchloridedimer;SMR001559789;CS-0315081;FT-0610243;T1845;D92535;A813546;Q63398582

Chemical Property of 2,5,6-Trimethylbenzoxazole

Chemical Property:

• Vapor Pressure: 0.0336mmHg at 25°C
• Melting Point: 93.5-94 °C
• Refractive Index: 1.573
• Boiling Point: 250.8 °C at 760 mmHg
• Flash Point: 97.7 °C
• PSA: 26.03000
• Density: 1.086 g/cm³
• LogP: 2.75300
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 161.084063974
• Heavy Atom Count: 12
• Complexity: 171

Purity/Quality:

98%,99%, ^*data from raw suppliers

2,5,6-Trimethylbenzoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-37/38-36
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1C)OC(=N2)C

Technology Process of 2,5,6-Trimethylbenzoxazole

There total 3 articles about 2,5,6-Trimethylbenzoxazole 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: 76.0%

3,4-Dimethylphenol (95-65-8) + Nitroethane (79-24-3) → 2,5,6-trimethylbenzo[d]oxazole (19219-98-8)

Guidance literature:

With polyphosphoric acid; at 105 - 135 ℃; for 5h;

DOI:10.1039/c5ra15128g

Reference yield:

N-(2-hydroxy-4,5-dimethylphenyl)acetamide (63494-69-9) → 2,5,6-trimethylbenzo[d]oxazole (19219-98-8)

Guidance literature:

at 220 ℃;

Reference yield:

2-amino-4,5-dimethylphenol (6623-41-2) → 2,5,6-trimethylbenzo[d]oxazole (19219-98-8)

Guidance literature:

Multi-step reaction with 2 steps

1: pyridine

2: 220 °C

With pyridine;

upstream raw materials:

N-(2-hydroxy-4,5-dimethylphenyl)acetamide

2-amino-4,5-dimethylphenol

3,4-Dimethylphenol

Nitroethane

Downstream raw materials:

5,6-dimethyl-2-[4-(4-phenyl-[1,2,3]triazol-2-yl)-styryl]-benzooxazole

5,6-dimethyl-2-[4-(2-phenyl-2H-[1,2,3]triazol-4-yl)-styryl]-benzooxazole

Refernces