1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one

Base Information

• Chemical Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
• CAS No.: 111038-94-9
• Molecular Formula: C₁₂H₁₄O₃
• Molecular Weight: 206.241
• DSSTox Substance ID: DTXSID70149455
• Nikkaji Number: J425.445G
• Wikidata: Q83015227
• Mol file: 111038-94-9.mol

Synonyms:111038-94-9;1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one;1-Propanone, 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-;BRN 4187347;7-Propionyl-1,5-benzodioxypane;1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-1-propanone;1-(3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-yl)propan-1-one;starbld0021504;SCHEMBL14144501;DTXSID70149455;BBL026001;STL371922;AKOS000160982;VS-08177;LS-122870;3,4-Dihydro-7-propanoyl-2H-1,5-benzodioxepin

Chemical Property of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one

Chemical Property:

• Vapor Pressure: 8.24E-05mmHg at 25°C
• Boiling Point: 341.1°Cat760mmHg
• Flash Point: 151.3°C
• Density: 1.12g/cm³
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 206.094294304
• Heavy Atom Count: 15
• Complexity: 227

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)C1=CC2=C(C=C1)OCCCO2

Technology Process of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one

There total 1 articles about 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-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: 73.0%

3,4-dihydro-2H-benzo[b][1,4]dioxepine (7216-18-4) + propionyl chloride (79-03-8) → 7-propionyl-1,5-benzodioxypane (111038-94-9)

Guidance literature:

With aluminium trichloride; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1007/BF00764712

Reference yield: 83.0%

7-propionyl-1,5-benzodioxypane (111038-94-9) → 7-(1-hydroxypropyl)-1,5-benzodioxypane (35533-71-2)

Guidance literature:

With sodium tetrahydroborate; In methanol; at 10 - 15 ℃; for 3h;

DOI:10.1007/BF00771996

upstream raw materials:

3,4-dihydro-2H-benzo[b][1,4]dioxepine

propionyl chloride

Downstream raw materials:

7-(1-hydroxypropyl)-1,5-benzodioxypane