2,3,4,5-Tetrahydro-1-benzoxepin

Base Information

• Chemical Name: 2,3,4,5-Tetrahydro-1-benzoxepin
• CAS No.: 6169-78-4
• Molecular Formula: C10H12O
• Molecular Weight: 148.205
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID20977260
• Nikkaji Number: J131.178F
• Wikidata: Q82962386
• Mol file: 6169-78-4.mol

Synonyms:Homochroman;2,3,4,5-TETRAHYDRO-1-BENZOXEPIN;6169-78-4;2,3,4,5-Tetrahydro-1-benzoxepine;1-Benzoxepin, 2,3,4,5-tetrahydro-;benzoxepane;SCHEMBL27493;DTXSID20977260;AKOS006372992;2,3,4,5-Tetrahydro-1-benzoxepine #

Chemical Property of 2,3,4,5-Tetrahydro-1-benzoxepin

Chemical Property:

• Vapor Pressure: 0.0763mmHg at 25°C
• Boiling Point: 235.5°C at 760 mmHg
• Flash Point: 89.4°C
• PSA: 95.84000
• Density: 1.021g/cm³
• LogP: 4.05220
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 148.088815002
• Heavy Atom Count: 11
• Complexity: 122

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCOC2=CC=CC=C2C1

Technology Process of 2,3,4,5-Tetrahydro-1-benzoxepin

There total 6 articles about 2,3,4,5-Tetrahydro-1-benzoxepin 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: 26.0%

3,4-dihydro-1-benzoxepin-5(2H)-one (6786-30-7) → 2,3,4,5-tetrahydro-benzo[b]oxepine (6169-78-4) + 2,3-dihydro-1-benzoxep-4-ene (14949-49-6)

Guidance literature:

With hydrogenchloride; mercury dichloride; zinc; In water; Ambient temperature;

Reference yield: 20.0%

C17H17IO3 → tetrahydro-2-phenylfuran (16133-83-8) + 2,3,4,5-tetrahydro-benzo[b]oxepine (6169-78-4) + 4-phenyl-butan-1-ol (3360-41-6) + 3-benzyl propionaldehyde (18328-11-5)

Guidance literature:

With pyridine; fac-tris(2-phenylpyridinato-N,C₂')iridium(III); In acetonitrile; at 30 ℃; for 3h; Inert atmosphere; Irradiation;

DOI:10.1021/acs.orglett.0c03058

Reference yield:

4-phenyl-butan-1-ol (3360-41-6) → tetrahydro-2-phenylfuran (16133-83-8) + 2,3,4,5-tetrahydro-benzo[b]oxepine (6169-78-4) + benzaldehyde (100-52-7)

Guidance literature:

With ammonium peroxydisulfate; copper diacetate; sodium acetate; In acetonitrile; at 100 ℃; Yield given. Yields of byproduct given;

DOI:10.1021/jo00173a027

upstream raw materials:

3,4-dihydro-1-benzoxepin-5(2H)-one

4-phenyl-butan-1-ol

1‐bromo‐2‐(but-3‐en‐1‐yloxy)benzene

Downstream raw materials:

(E)-3-Phenyl-1-(2,3,4,5-tetrahydro-benzo[b]oxepin-7-yl)-propenone

7-benzoyl-1-benzoxepane

(2-Fluoro-phenyl)-(2,3,4,5-tetrahydro-benzo[b]oxepin-7-yl)-methanone

7-bromo-2,3,4,5-tetrahydro-1-benzoxepine