3,4-Dihydro-2H-1,5-benzodioxepine

Base Information

• Chemical Name: 3,4-Dihydro-2H-1,5-benzodioxepine
• CAS No.: 7216-18-4
• Molecular Formula: C9H10O2
• Molecular Weight: 150.177
• Hs Code.: 2932999099
• European Community (EC) Number: 855-642-1
• DSSTox Substance ID: DTXSID20222500
• Nikkaji Number: J99.995D
• Wikidata: Q72464511
• Mol file: 7216-18-4.mol

Synonyms:7216-18-4;3,4-Dihydro-2H-1,5-benzodioxepine;3,4-Dihydro-2H-benzo[b][1,4]dioxepine;2H-1,5-Benzodioxepin, 3,4-dihydro-;3,4-dihydro-2h-1,5-benzodioxepin;1,2-TRIMETHYLENEDIOXYBENZENE;Pyrocatechol trimethylene ether;BRN 0128377;3,4-Dihydro-2H-1,4-benzodioxepin;MFCD01333457;5-19-01-00450 (Beilstein Handbook Reference);1,5-BENZODIOXEPANE;SCHEMBL9351;SCHEMBL4506587;AMY6414;DTXSID20222500;HMS1718J12;AKOS000121570;3,4-Dihydro-2H-1,5-benzodioxepine #;AS-31223;LS-34515;SY003809;CS-0186735;FT-0651337;EN300-17581;Z56963396;F3284-8044;2-([(4-METHOXYPHENYL)SULFONYL]AMINO)-2-PHENYLACETICACID

Chemical Property of 3,4-Dihydro-2H-1,5-benzodioxepine

Chemical Property:

• Vapor Pressure: 0.163mmHg at 25°C
• Melting Point: 14-15℃
• Refractive Index: 1.524
• Boiling Point: 221.011 °C at 760 mmHg
• Flash Point: 91.549 °C
• PSA: 18.46000
• Density: 1.103 g/cm³
• LogP: 1.84790
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Slightly soluble in water.
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 150.068079557
• Heavy Atom Count: 11
• Complexity: 111

Purity/Quality:

99% ^*data from raw suppliers

3,4-Dihydro-2H-1,5-benzodioxepine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COC2=CC=CC=C2OC1
• Uses: It is used as an active pharmaceutical intermediate.

Technology Process of 3,4-Dihydro-2H-1,5-benzodioxepine

There total 10 articles about 3,4-Dihydro-2H-1,5-benzodioxepine 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: 92.0%

benzene-1,2-diol (120-80-9,19481-10-8,37349-32-9) + 1,3-dibromo-propane (109-64-8) → 3,4-dihydro-2H-benzo[b][1,4]dioxepine (7216-18-4)

Guidance literature:

With potassium carbonate; In ethanol; for 5h; Reflux;

DOI:10.1055/s-0032-1318332

Reference yield:

Potassium; 2-(3-bromo-propoxy)-phenolate (76670-08-1) → 3,4-dihydro-2H-benzo[b][1,4]dioxepine (7216-18-4) + 2-allyloxyphenol (1126-20-1)

Guidance literature:

With potassium hydroxide; In water; dimethyl sulfoxide; at 25 ℃;

DOI:10.1021/jo00170a020

Reference yield:

benzene-1,2-diol (120-80-9,19481-10-8,37349-32-9) + 1,3-Dichloropropane (142-28-9) → 3,4-dihydro-2H-benzo[b][1,4]dioxepine (7216-18-4)

Guidance literature:

With sodium hydroxide; at 80 - 85 ℃; for 2.11667h;

upstream raw materials:

3-(2-hydroxyphenoxy)propyl bromide

benzene-1,2-diol

1,3-dibromo-propane

Potassium; 2-(3-bromo-propoxy)-phenolate

Downstream raw materials:

3,4-dihydro-7-nitro-2H-1,5-benzodioxepine

1-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)ethan-1-one

benzene-1,2-diol

4-(2-aminothiazol-4-yl)benzene-1,2-diol

Refernces

• 1、 -. "Quinoxaline compound, preparation method and application of quinoxaline compound in medicine". Paragraph 0310-0313. . Retrieved 2021/07/24.
• 2、 Huang, Wei-Bin,Guo, Ying,Jiang, Jian-An,Pan, Xian-Dao,Liao, Dao-Hua,Ji, Ya-Fei. "An efficient strategy for protecting dihydroxyl groups of catechols". supporting information. p. 741 - 746. Retrieved 2013/05/09.