6-Methylbenzoxazole

Base Information

• Chemical Name: 6-Methylbenzoxazole
• CAS No.: 10531-80-3
• Molecular Formula: C8H7 N O
• Molecular Weight: 133.15
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80369304
• Nikkaji Number: J2.976.625H
• Wikidata: Q82156357
• Mol file: 10531-80-3.mol

Synonyms:6-Methylbenzoxazole;10531-80-3;6-Methylbenzo[d]oxazole;6-methyl-1,3-benzoxazole;6-methyl-benzooxazole;MFCD00216937;SCHEMBL354233;DTXSID80369304;CHEBI:167801;SZWNDAUMBWLYOQ-UHFFFAOYSA-N;AKOS003247527;PS-4542;RS-1027;AM807054;SY036502;CS-0100362;FT-0766287;A896038

Chemical Property of 6-Methylbenzoxazole

Chemical Property:

• Vapor Pressure: 0.339mmHg at 25°C
• Melting Point: 29-31 °C
• Refractive Index: 1.5320 (estimate)
• Boiling Point: 206.5°C at 760 mmHg
• PKA: 1.28±0.30(Predicted)
• Flash Point: 76.7°C
• PSA: 26.03000
• Density: 1.149g/cm³
• LogP: 2.13620
• Storage Temp.: 2-8°C
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 133.052763847
• Heavy Atom Count: 10
• Complexity: 126

Purity/Quality:

≥99% ^*data from raw suppliers

6-Methyl-1,3-benzoxazole ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)N=CO2

Technology Process of 6-Methylbenzoxazole

There total 8 articles about 6-Methylbenzoxazole 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: 96.0%

→ 6-methyl-1,3-benzoxazole (10531-80-3)

Guidance literature:

With caesium carbonate; In water; for 0.166667h; Microwave irradiation;

Reference yield: 90.0%

2-Hydroxy-4-methylanilin (2835-98-5) + orthoformic acid triethyl ester (122-51-0) → 6-methyl-1,3-benzoxazole (10531-80-3)

Guidance literature:

Inert atmosphere; Reflux;

DOI:10.1021/ol1030298

Reference yield: 81.0%

2-Hydroxy-4-methylanilin (2835-98-5) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 6-methyl-1,3-benzoxazole (10531-80-3)

Guidance literature:

With zinc(II) acetate dihydrate; In neat (no solvent); at 120 ℃; for 18h; under 7600.51 Torr; Autoclave; Inert atmosphere; Green chemistry;

DOI:10.1055/s-0035-1560319

upstream raw materials:

2-nitro-5-methylphenol

trimethyl orthoformate

2-Hydroxy-4-methylanilin

orthoformic acid triethyl ester

Downstream raw materials:

6-methyl-2-benzooxazolyltriphenylsilane

6-methyl-2-phenylbenzoxazole

6-Methyl-2-p-tolyl-benzooxazole

1,4-diphenyl-1,3-butadiyne