Benzoxazole, 2-(1-methylethenyl)-

Base Information

• Chemical Name: Benzoxazole, 2-(1-methylethenyl)-
• CAS No.: 61841-34-7
• Molecular Formula: C10H9NO
• Molecular Weight: 159.188
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID20486004
• Nikkaji Number: J750.874C
• Wikidata: Q82325869

Synonyms:61841-34-7;Benzoxazole, 2-(1-methylethenyl)-;2-Isopropenylbenzoxazole;2-prop-1-en-2-yl-1,3-benzoxazole;2-(prop-1-en-2-yl)benzo[d]oxazole;SCHEMBL4464221;DTXSID20486004;FT-0743109;A937107

Chemical Property of Benzoxazole, 2-(1-methylethenyl)-

Chemical Property:

• Melting Point: 39-39.5 °C
• Boiling Point: 90-110 °C(Press: 12 Torr)
• PKA: 1.05±0.10(Predicted)
• PSA: 26.03000
• Density: 1.094±0.06 g/cm3(Predicted)
• LogP: 2.86090
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 159.068413911
• Heavy Atom Count: 12
• Complexity: 190

Purity/Quality:

99.3% ^*data from raw suppliers

2-Isopropenylbenzoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=C)C1=NC2=CC=CC=C2O1
• Uses: 2-Isopropenylbenzoxazole is a useful starting material for the anionic polymerization of 2-vinylbenzoxazole and 2-isopropenylbenzoxazole. An intermediate for the synthesis of novel block copolymers.

Technology Process of Benzoxazole, 2-(1-methylethenyl)-

There total 4 articles about Benzoxazole, 2-(1-methylethenyl)- 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: 88.0%

benzoxazole (273-53-0,29791-96-6) + 2-bromoprop-1-ene (557-93-7) → 2-isopropenylbenzoxazole (61841-34-7)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; sodium t-butanolate; nixantphos; In tetrahydrofuran; at 25 ℃; for 24h; Reagent/catalyst; Solvent; Catalytic behavior; Glovebox; Inert atmosphere;

DOI:10.1016/j.tetlet.2018.11.058

Reference yield: 83.0%

2-chloro-1,3-benzoxazole (615-18-9) + 2-isopropenyl-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane (126726-62-3) → 2-isopropenylbenzoxazole (61841-34-7)

Guidance literature:

With sodium carbonate; bis-triphenylphosphine-palladium(II) chloride; In 1,2-dimethoxyethane; water; at 80 ℃; for 20h;

Reference yield:

Methyltriphenylphosphonium bromide (1779-49-3) + 1-(benzo[d]oxazol-2-yl)ethanone (122433-29-8) → 2-isopropenylbenzoxazole (61841-34-7)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; at 0 - 50 ℃; for 2.5h;

DOI:10.1021/jacs.8b08592

upstream raw materials:

N-(2-hydroxy-phenyl)-2-methyl-acrylamide

benzoxazole

2-bromoprop-1-ene

2-chloro-1,3-benzoxazole

Downstream raw materials:

methyl 5-(7-(5-(benzo[d]oxazol-2-yl)-5-methyl-4,5-dihydroisoxazol-3-yl)-3-(4-fluorophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)pentanoate

methyl 5-(7-(5-(benzo[d]oxazol-2-yl)-5-methyl-4,5-dihydroisoxazol-3-yl)-3-(4-fluorophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)pentanoate

methyl 5-(7-(5-(benzo[d]oxazol-2-yl)-5-methyl-4,5-dihydroisoxazol-3-yl)-3-(4-fluorophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)pentanoate

tert-butyl 3-((7-(5-(benzo[d]oxazol-2-yl)-5-methyl-4,5-dihydroisoxazol-3-yl)-3-(4-fluorophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)methyl)cyclobutanecarboxylate

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