Methyl 3,4-dihydro-2H-benzo-1,5-dioxepin-6-carboxylate

Base Information

• Chemical Name: Methyl 3,4-dihydro-2H-benzo-1,5-dioxepin-6-carboxylate
• CAS No.: 66410-66-0
• Molecular Formula: C11H12O4
• Molecular Weight: 208.214
• European Community (EC) Number: 266-349-8
• DSSTox Substance ID: DTXSID50216634
• Nikkaji Number: J286.784B
• Wikidata: Q83092888
• Mol file: 66410-66-0.mol

Synonyms:66410-66-0;Methyl 3,4-dihydro-2H-benzo-1,5-dioxepin-6-carboxylate;EINECS 266-349-8;methyl 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate;SCHEMBL5751450;DTXSID50216634;BJNYCVKDFWCNLT-UHFFFAOYSA-N;3,4-Dihydro-2H-1,5-benzodioxepin-6-carboxylic acid methyl ester;Methyl 3,4-dihydro-2H-benzo[b][1,4]dioxepine-6-carboxylate, AldrichCPR

Chemical Property of Methyl 3,4-dihydro-2H-benzo-1,5-dioxepin-6-carboxylate

Chemical Property:

• Vapor Pressure: 0.000394mmHg at 25°C
• Boiling Point: 317.1°Cat760mmHg
• Flash Point: 139.6°C
• PSA: 44.76000
• Density: 1.196g/cm³
• LogP: 1.63450
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 208.07355886
• Heavy Atom Count: 15
• Complexity: 229

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C2C(=CC=C1)OCCCO2

Technology Process of Methyl 3,4-dihydro-2H-benzo-1,5-dioxepin-6-carboxylate

There total 3 articles about Methyl 3,4-dihydro-2H-benzo-1,5-dioxepin-6-carboxylate 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: 74.0%

methyl-2,3-dihydroxybenzoate (2411-83-8) + 1,3-dibromo-propane (109-64-8) → methyl 3,4-dihydro-2H-benzo[b][1,4]dioxepine-6-carboxylate (66410-66-0)

Guidance literature:

With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 60 ℃;

Reference yield:

methyl-2,3-dihydroxybenzoate (2411-83-8) + 1.3-chlorobromopropane (109-70-6) → methyl 3,4-dihydro-2H-benzo[b][1,4]dioxepine-6-carboxylate (66410-66-0)

Guidance literature:

With hydrogenchloride; sodium hydroxide; sodium hydrogencarbonate; In N-methyl-acetamide; N,N-dimethyl-formamide;

Reference yield:

2,3-Dihydroxybenzoic acid (303-38-8) → methyl 3,4-dihydro-2H-benzo[b][1,4]dioxepine-6-carboxylate (66410-66-0)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid / 12 h / 5 °C / Reflux

2: potassium carbonate / N,N-dimethyl-formamide / Reflux

With sulfuric acid; potassium carbonate; In N,N-dimethyl-formamide;

DOI:10.1016/j.bioorg.2020.104075

upstream raw materials:

methyl-2,3-dihydroxybenzoate

1,3-dibromo-propane

1.3-chlorobromopropane

2,3-Dihydroxybenzoic acid

Downstream raw materials:

3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid

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