7-Methyl-3,4-dihydro-2H-benzo[b]oxepin-5-one

Base Information

• Chemical Name: 7-Methyl-3,4-dihydro-2H-benzo[b]oxepin-5-one
• CAS No.: 41177-66-6
• Molecular Formula: C₁₁H₁₂O₂
• Molecular Weight: 176.215
• Hs Code.: 2932999099
• European Community (EC) Number: 836-806-1
• DSSTox Substance ID: DTXSID30396706
• Nikkaji Number: J2.055.547E
• Wikidata: Q82197560
• Mol file: 41177-66-6.mol

Synonyms:41177-66-6;7-Methyl-3,4-dihydro-2H-benzo[b]oxepin-5-one;7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-one;7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one;7-Methyl-3,4-dihydrobenzo[b]oxepin-5(2H)-one;7-methyl-3,4-dihydro-1-benzoxepin-5(2H)-one;DTXSID30396706;TQR1049;HMS1760P21;STL280143;AKOS000117676;CS-0307730;EN300-05864;N12586;Z56928887;F2124-0717

Chemical Property of 7-Methyl-3,4-dihydro-2H-benzo[b]oxepin-5-one

Chemical Property:

• Vapor Pressure: 0.000372mmHg at 25°C
• Boiling Point: 318°C at 760 mmHg
• Flash Point: 149.8°C
• PSA: 26.30000
• Density: 1.116g/cm³
• LogP: 2.35030
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 176.083729621
• Heavy Atom Count: 13
• Complexity: 200

Purity/Quality:

98%Min ^*data from raw suppliers

7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)OCCCC2=O

Technology Process of 7-Methyl-3,4-dihydro-2H-benzo[b]oxepin-5-one

There total 10 articles about 7-Methyl-3,4-dihydro-2H-benzo[b]oxepin-5-one 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%

γ-(4-methylphenoxy) butyric acid (22180-02-5) → 3,4-dihydro-7-methyl-1-benzoxepin-5(2H)-one (41177-66-6)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 0 - 20 ℃; Schlenk technique;

DOI:10.1039/c4ob00649f

Reference yield: 80.0%

2-(2-bromoethoxy)-5-methylacetophenone → 3,4-dihydro-7-methyl-1-benzoxepin-5(2H)-one (41177-66-6)

Guidance literature:

With sodium hydride; In tetrahydrofuran; at 25 ℃; for 80h;

DOI:10.1139/v04-011

Reference yield:

4-(p-tolyloxy)butan-1-ol (60222-64-2) → 3,4-dihydro-7-methyl-1-benzoxepin-5(2H)-one (41177-66-6)

Guidance literature:

Multi-step reaction with 2 steps

1: Jones reagent / acetone / 1 h / 0 °C

2: trifluoroacetic acid / dichloromethane / 0 - 20 °C / Schlenk technique

With Jones reagent; trifluoroacetic acid; In dichloromethane; acetone;

DOI:10.1039/c4ob00649f

upstream raw materials:

γ-(4-methylphenoxy) butyric acid

4-p-Tolyloxy-butyryl chloride

5-methyl-2-hydroxyacetophenone

p-cresol

Downstream raw materials:

C₂₂H₁₇N₃O₃

9-Methyl-2,3-di-p-tolyl-4,5-dihydro-2H-6-oxa-1,2-diaza-benzo[e]azulene

3-(4-chlorophenyl)-4,5-dihydro-9-methyl-2-phenyl-2H-<1>benzoxepino-<5,4-c>pyrazole

9-Methyl-2-phenyl-3-p-tolyl-4,5-dihydro-2H-6-oxa-1,2-diaza-benzo[e]azulene