Benzoxazole, 5-methyl-2-(4-methylphenyl)-

Base Information

• Chemical Name: Benzoxazole, 5-methyl-2-(4-methylphenyl)-
• CAS No.: 16155-94-5
• Molecular Formula: C15H13 N O
• Molecular Weight: 223.274
• Hs Code.: 2934999090
• European Community (EC) Number: 240-308-4
• DSSTox Substance ID: DTXSID2066018
• Nikkaji Number: J286.832F
• Wikidata: Q81992591
• ChEMBL ID: CHEMBL234583
• Mol file: 16155-94-5.mol

Synonyms:16155-94-5;5-Methyl-2-(p-tolyl)benzoxazole;Benzoxazole, 5-methyl-2-(4-methylphenyl)-;5-methyl-2-(4-methylphenyl)-1,3-benzoxazole;MLS000113249;5-methyl-2-(p-tolyl)benzo[d]oxazole;EINECS 240-308-4;SMR000109153;Cambridge id 7035094;cid_85307;2-p-Tolyl-5-methylbenzoxazole;CHEMBL234583;SCHEMBL3288386;DTXSID2066018;BDBM48186;HMS2167H15;HMS3317H20;5-methyl-2-(p-tolyl)-benzoxazole;STK223500;AKOS000467707;5-methyl-2-(p-tolyl)-1,3-benzoxazole

Chemical Property of Benzoxazole, 5-methyl-2-(4-methylphenyl)-

Chemical Property:

• Vapor Pressure: 0.000374mmHg at 25°C
• Melting Point: 135-136 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
• Boiling Point: 327.9°Cat760mmHg
• PKA: 2.74±0.10(Predicted)
• Flash Point: 134.3°C
• PSA: 26.03000
• Density: 1.131g/cm³
• LogP: 4.11160
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 223.099714038
• Heavy Atom Count: 17
• Complexity: 260

Purity/Quality:

99% ^*data from raw suppliers

BENZOXAZOLE, 5-METHYL-2-(4-METHYLPHENYL) 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)C

Technology Process of Benzoxazole, 5-methyl-2-(4-methylphenyl)-

There total 39 articles about Benzoxazole, 5-methyl-2-(4-methylphenyl)- 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: 94.0%

5-methyl-1,3-benzoxazole (10531-78-9) + (4-Methylphenyl)-pivaloat (69120-23-6) → 6-methyl-2-p-tolylbenzoxazole (16155-94-5)

Guidance literature:

With bis(1,5-cyclooctadiene)nickel⁽⁰⁾; caesium carbonate; 1,2-bis-(dicyclohexylphosphino)ethane; In para-xylene; at 140 ℃; for 22h; Glovebox; Sealed tube;

DOI:10.1016/j.tet.2017.02.021

Reference yield: 92.0%

5-methyl-1,3-benzoxazole (10531-78-9) + toluene-4-sulfonic acid hydrazide (1576-35-8) → 6-methyl-2-p-tolylbenzoxazole (16155-94-5)

Guidance literature:

With dichloro bis(acetonitrile) palladium(II); 1,10-Phenanthroline; tetrabutylammomium bromide; copper diacetate; sodium carbonate; In 1,4-dioxane; dimethyl sulfoxide; at 20 - 100 ℃; for 4.58333h; Inert atmosphere;

DOI:10.1039/c2ob26270c

Reference yield: 90.0%

5-methyl-1,3-benzoxazole (10531-78-9) + 4-methyl-benzaldehyde (104-87-0) → 6-methyl-2-p-tolylbenzoxazole (16155-94-5)

Guidance literature:

With ethylene glycol; zinc(II) chloride; In neat (no solvent); at 120 ℃; for 4h; Green chemistry;

DOI:10.1039/c8ra01094c

upstream raw materials:

4-methyl-2-nitrophenol

4-methyl-benzaldehyde

p-Toluic acid

3-amino-4-hydroxytoluene

Downstream raw materials:

2-(4-{4-[4,5-dichloro-1-(4-chloro-phenyl)-1H-pyrazol-3-yl]-styryl}-phenyl)-5-methyl-benzooxazole

2-(4-{4-[1-(4-chloro-phenyl)-1H-pyrazol-3-yl]-styryl}-phenyl)-5-methyl-benzooxazole

2-{4-[4-(4-chloro-1-phenyl-1H-pyrazol-3-yl)-styryl]-phenyl}-5-methyl-benzooxazole

5-methyl-2-{4-[4-(1-phenyl-1H-pyrazol-3-yl)-styryl]-phenyl}-benzooxazole

Refernces

• 1、 Horky, Filip,Císa?ová, Ivana,?těpni?ka, Petr. "Stable Pd(0) Complexes with Ferrocene Bisphosphanes Bearing Phosphatrioxaadamantyl Substituents Efficiently Catalyze Selective C-H Arylation of Benzoxazoles by Aryl Chlorides". . p. 4848 - 4856. Retrieved 2021/10/12.
• 2、 Yang, Jin. "Pyrazole-3-carboxylates assisted N-heterocyclic carbene palladium complexes: synthesis, characterization, and catalytic activities towards arylation of azoles with arylsulfonyl hydrazides". . . Retrieved 2020/01/21.