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

Base Information

• Chemical Name: 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine
• CAS No.: 147644-11-9
• Molecular Formula: C9H9 Br O2
• Molecular Weight: 229.073
• Hs Code.: 2932999099
• European Community (EC) Number: 641-167-5
• DSSTox Substance ID: DTXSID50380041
• Nikkaji Number: J1.225.376A
• Wikidata: Q82170063
• Mol file: 147644-11-9.mol

Synonyms:7-bromo-3,4-dihydro-2H-1,5-benzodioxepine;147644-11-9;7-Bromo-3,4-dihydro-2H-benzo[b][1,4]dioxepine;2H-1,5-Benzodioxepin, 7-bromo-3,4-dihydro-;SCHEMBL4729334;DTXSID50380041;AZCHNKNSOZJHSH-UHFFFAOYSA-N;XFA64411;MFCD00508291;AKOS000180703;CCG-321303;AS-66832;7-bromo-3,4-dihydro-2H-1,5-benzodioxepin;CS-0206409;FT-0621363;EN300-39342;W-205664;Z299596130

Chemical Property of 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine

Chemical Property:

• Vapor Pressure: 0.008mmHg at 25°C
• Refractive Index: 1.5790
• Boiling Point: 276.2°Cat760mmHg
• Flash Point: 123.7°C
• PSA: 18.46000
• Density: 1.504g/cm³
• LogP: 2.61040
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 227.97859
• Heavy Atom Count: 12
• Complexity: 152

Purity/Quality:

98%min ^*data from raw suppliers

7-Bromo-3,4-dihydro-2H-1,5-benzodioxepine ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COC2=C(C=C(C=C2)Br)OC1

Technology Process of 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine

There total 1 articles about 7-bromo-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:

3,4-dihydro-2H-benzo[b][1,4]dioxepine (7216-18-4) → 7-bromo-3,4-dihydro-2H-[1,5]benzodioxepin (147644-11-9)

Guidance literature:

With bromine; sodium acetate; sodium carbonate; In hexane; water; acetic acid;

Reference yield: 95.0%

3,5-dimethoxybenzaldehdye (7311-34-4) + 7-bromo-3,4-dihydro-2H-[1,5]benzodioxepin (147644-11-9) → (3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-(3,5-dimethoxy-phenyl)-methanol (851958-54-8)

Guidance literature:

In tetrahydrofuran; hexane; water; isopropyl alcohol;

Reference yield: 80.0%

phenylacetylene (536-74-3) + 7-bromo-3,4-dihydro-2H-[1,5]benzodioxepin (147644-11-9) → 7-(phenylethynyl)-3,4-dihydro-2H-[1,5]benzodioxepin (1187656-80-9)

Guidance literature:

With pyrrolidine; bis(η3-allyl-μ-chloropalladium(II)); triphenylphosphine; 1-butyl-3-methylimidazolium Tetrafluoroborate; at 100 ℃; for 4.5h; Inert atmosphere;

DOI:10.1016/j.tet.2009.06.009

upstream raw materials:

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

Downstream raw materials:

(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-(3,5-dimethoxy-phenyl)-methanol

7-(phenylethynyl)-3,4-dihydro-2H-[1,5]benzodioxepin

Refernces