4,5,6,7-Tetrahydro-1,3-benzoxazole

Base Information

• Chemical Name: 4,5,6,7-Tetrahydro-1,3-benzoxazole
• CAS No.: 40814-50-4
• Molecular Formula: C7H9NO
• Molecular Weight: 123.155
• NSC Number: 195332
• DSSTox Substance ID: DTXSID90307853
• Nikkaji Number: J1.393.312J
• Wikidata: Q82055431
• Mol file: 40814-50-4.mol

Synonyms:40814-50-4;4,5,6,7-tetrahydro-1,3-benzoxazole;NSC195332;4,5-tetramethyleneoxazole;SCHEMBL1155690;DTXSID90307853;NSC-195332

Chemical Property of 4,5,6,7-Tetrahydro-1,3-benzoxazole

Chemical Property:

• Vapor Pressure: 0.292mmHg at 25°C
• Boiling Point: 209.5°Cat760mmHg
• Flash Point: 78.1°C
• Density: 1.096g/cm³
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 123.068413911
• Heavy Atom Count: 9
• Complexity: 105

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=C(C1)N=CO2

Technology Process of 4,5,6,7-Tetrahydro-1,3-benzoxazole

There total 4 articles about 4,5,6,7-Tetrahydro-1,3-benzoxazole 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:

2-aminocyclohexanone hydrochloride (6946-05-0) → 4,5,6,7-tetrahydrobenzo[d]oxazole (40814-50-4)

Guidance literature:

Multi-step reaction with 2 steps

1: Py, Ac₂O

2: (i) COCl₂, Et₃N, CH₂Cl₂, (ii) NH₃

With pyridine; acetic anhydride;

DOI:10.1021/jo00863a003

Reference yield:

formamide (77287-34-4,77287-35-5,60100-09-6) + cyclohexanone-2-ol (533-60-8) → 4,5,6,7-tetrahydrobenzo[d]oxazole (40814-50-4)

Guidance literature:

With sulfuric acid;

Reference yield:

2-formylamino-cyclohexanone (40814-51-5) → 4,5,6,7-tetrahydrobenzo[d]oxazole (40814-50-4)

Guidance literature:

Multistep reaction; (i) COCl₂, Et₃N, CH₂Cl₂, (ii) NH₃;

DOI:10.1021/jo00863a003

upstream raw materials:

formamide

cyclohexanone-2-ol

2-formylamino-cyclohexanone

2-aminocyclohexanone hydrochloride

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