1-Benzoxepin-3(2H)-one

Base Information

• Chemical Name: 1-Benzoxepin-3(2H)-one
• CAS No.: 369376-68-1
• Molecular Formula: C₁₀H₈O₂
• Molecular Weight: 160.172
• DSSTox Substance ID: DTXSID10460434
• Nikkaji Number: J1.542.294G
• Mol file: 369376-68-1.mol

Synonyms:1-Benzoxepin-3(2H)-one;2,3-dihydro-1-benzoxepin-3-one;369376-68-1;1-benzoxepin-3-one;SCHEMBL6106724;DTXSID10460434;AUXWDVCAVGNSQH-UHFFFAOYSA-N;AKOS026741418;EN300-183178;Z1513599062

Chemical Property of 1-Benzoxepin-3(2H)-one

Chemical Property:

• PSA: 26.30000
• LogP: 1.66130
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 160.052429494
• Heavy Atom Count: 12
• Complexity: 208

Purity/Quality:

2,3-dihydro-1-benzoxepin-3-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(=O)C=CC2=CC=CC=C2O1

Technology Process of 1-Benzoxepin-3(2H)-one

There total 9 articles about 1-Benzoxepin-3(2H)-one 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: 70.0%

3-(hydroxymethyl)-2,3-dihydro-1-benzoxepin-3-ol → 1-benzoxepin-3(2H)-one (369376-68-1)

Guidance literature:

With sodium periodate; In 1,4-dioxane; water; at 20 ℃; for 2h;

Reference yield: 67.0%

benzo-1-oxepan-3-one (35783-10-9) → 1-benzoxepin-3(2H)-one (369376-68-1)

Guidance literature:

With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; for 20h; Heating;

DOI:10.1016/S0040-4020(01)00640-8

Reference yield: 53.0%

2-methyl-benzyl alcohol (89-95-2) + 1-chloro-3-(triphenylphosphoranylidene)acetone (13605-66-8) → 1-benzoxepin-3(2H)-one (369376-68-1)

Guidance literature:

With sodium ethanolate; potassium iodide; In tetrahydrofuran; at 70 ℃; for 12h;

DOI:10.1016/S0040-4020(02)01658-7

upstream raw materials:

benzo-1-oxepan-3-one

2-methyl-benzyl alcohol

1-chloro-3-(triphenylphosphoranylidene)acetone

2-acetoxystyrene