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

Base Information

• Chemical Name: 3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
• CAS No.: 67869-90-3
• Molecular Formula: C10H10 O3
• Molecular Weight: 178.188
• Hs Code.: 2932999099
• European Community (EC) Number: 820-320-1
• DSSTox Substance ID: DTXSID40380035
• Wikidata: Q82170055
• Mol file: 67869-90-3.mol

Synonyms:3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde;67869-90-3;3,4-dihydro-2H-benzo[b][1,4]dioxepine-7-carbaldehyde;3,4-dihydro-2h-1,5-benzodioxepine-7-carboxaldehyde;2H-1,5-Benzodioxepin-7-carboxaldehyde,3,4-dihydro-;SCHEMBL565587;3,4-Dihydro-2H-1,5-benzodioxepin-7-carboxaldehyde;DTXSID40380035;LCSVYSVGXQQHSI-UHFFFAOYSA-N;MFCD01893356;AKOS000346315;AS-8626;BP-10671;FT-0614311;EN300-50220;E88351;2-(3-NITROBENZOYL)-ACETICACID-O-ANISIDIDE;J-511173;3,4-Dihydro-2H-benzo[b][1,4]dioxepine-7-carbaldehyd;F9995-1270;Z275118816;3,4-Dihydro-2H-1,5-benzodioxepine-7-carbaldehyde, AldrichCPR

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

Chemical Property:

• Vapor Pressure: 0.00123mmHg at 25°C
• Boiling Point: 120-122
• Flash Point: 125.5oC
• PSA: 35.53000
• Density: 1.205g/cm3
• LogP: 1.66040
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 178.062994177
• Heavy Atom Count: 13
• Complexity: 181

Purity/Quality:

98%min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36-51
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 4 articles about 3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde 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: 88.0%

1,3-dibromo-propane (109-64-8) + 3,4-dihydroxybenzaldehyde (139-85-5) → 3,4-dihydro-2H-benzo[b][1,4]dioxepine-7-carbaldehyde (67869-90-3)

Guidance literature:

With caesium carbonate; In N,N-dimethyl-formamide; at 70 ℃;

DOI:10.1002/cmdc.201200587

Reference yield:

1,3-Dichloropropane (142-28-9) + 3,4-dihydroxybenzaldehyde (139-85-5) → 3,4-dihydro-2H-benzo[b][1,4]dioxepine-7-carbaldehyde (67869-90-3)

Guidance literature:

With potassium carbonate; In acetone; at 50 - 60 ℃; for 29h;

DOI:10.1016/j.bmcl.2018.10.037

Reference yield:

3,5-dihydroxybenzaldehyde (26153-38-8) + 1,3-dibromo-propane (109-64-8) → 3,4-dihydro-2H-benzo[b][1,4]dioxepine-7-carbaldehyde (67869-90-3)

Guidance literature:

With caesium carbonate; In acetonitrile;

upstream raw materials:

1,3-dibromo-propane

3,4-dihydroxybenzaldehyde

3,5-dihydroxybenzaldehyde

1,3-Dichloropropane

Refernces

• 1、 Yu, Pan,Xia, Chao-Jie,Li, Dong-Dong,Wang, Zhenzhong,Xiao, Wei,Zhao, Lin-Guo. "Structural optimization of caffeoyl salicylate scaffold as NO production inhibitors". . p. 1006 - 1014. Retrieved 2019/09/12.
• 2、 Yu, Pan,Xia, Chao-Jie,Li, Dong-Dong,Ni, Jun-Jun,Zhao, Lin-Guo,Ding, Gang,Wang, Zhen-Zhong,Xiao, Wei. "Design, synthesis, and anti-inflammatory activity of caffeoyl salicylate analogs as NO production inhibitors". . p. 25 - 33. Retrieved 2018/06/26.