3,4-Dihydro-4-((4-chlorophenyl)methylene)-7-methyl-1-benzoxepin-5(2H)-one

Base Information

• Chemical Name: 3,4-Dihydro-4-((4-chlorophenyl)methylene)-7-methyl-1-benzoxepin-5(2H)-one
• CAS No.: 124392-61-6
• Molecular Formula: C₁₈H₁₅ClO₂
• Molecular Weight: 298.769
• Wikidata: Q76389735
• Mol file: 124392-61-6.mol

Synonyms:BRN 4488434;1-Benzoxepin-5(2H)-one, 3,4-dihydro-4-((4-chlorophenyl)methylene)-7-methyl-;3,4-Dihydro-4-((4-chlorophenyl)methylene)-7-methyl-1-benzoxepin-5(2H)-one;124392-61-6;C18H15ClO2;C18-H15-Cl-O2;LS-42519

Chemical Property of 3,4-Dihydro-4-((4-chlorophenyl)methylene)-7-methyl-1-benzoxepin-5(2H)-one

Chemical Property:

• Vapor Pressure: 1.89E-09mmHg at 25°C
• Boiling Point: 482°Cat760mmHg
• Flash Point: 192.8°C
• Density: 1.257g/cm³
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 298.0760574
• Heavy Atom Count: 21
• Complexity: 409

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)OCCC(=CC3=CC=C(C=C3)Cl)C2=O
• Isomeric SMILES: CC1=CC2=C(C=C1)OCC/C(=C/C3=CC=C(C=C3)Cl)/C2=O

Technology Process of 3,4-Dihydro-4-((4-chlorophenyl)methylene)-7-methyl-1-benzoxepin-5(2H)-one

There total 3 articles about 3,4-Dihydro-4-((4-chlorophenyl)methylene)-7-methyl-1-benzoxepin-5(2H)-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: 70.0%

3,4-dihydro-7-methyl-1-benzoxepin-5(2H)-one (41177-66-6) + 4-chlorobenzaldehyde (104-88-1) → 4-[1-(4-Chloro-phenyl)-meth-(E)-ylidene]-7-methyl-3,4-dihydro-2H-benzo[b]oxepin-5-one (124392-61-6)

Guidance literature:

With potassium hydroxide;

Reference yield:

p-cresol (106-44-5) → 4-[1-(4-Chloro-phenyl)-meth-(E)-ylidene]-7-methyl-3,4-dihydro-2H-benzo[b]oxepin-5-one (124392-61-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 1) NaOEt / 1) 5 min, 2) reflux

2: 27 percent / PPA / Heating

3: 70 percent / 4percent ethanolic KOH

With potassium hydroxide; sodium ethanolate;

Reference yield:

γ-(4-methylphenoxy) butyric acid (22180-02-5) → 4-[1-(4-Chloro-phenyl)-meth-(E)-ylidene]-7-methyl-3,4-dihydro-2H-benzo[b]oxepin-5-one (124392-61-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 27 percent / PPA / Heating

2: 70 percent / 4percent ethanolic KOH

With potassium hydroxide;

upstream raw materials:

3,4-dihydro-7-methyl-1-benzoxepin-5(2H)-one

4-chlorobenzaldehyde

p-cresol

γ-(4-methylphenoxy) butyric acid

Downstream raw materials:

C₁₈H₁₅ClO₃

3-(4-Chloro-phenyl)-9-methyl-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