Dibenz(b,f)oxepin-2-acetic acid, 10,11-dihydro-8-methyl-11-oxo-

Base Information

• Chemical Name: Dibenz(b,f)oxepin-2-acetic acid, 10,11-dihydro-8-methyl-11-oxo-
• CAS No.: 72619-36-4
• Molecular Formula: C₁₇H₁₄O₄
• Molecular Weight: 282.296
• DSSTox Substance ID: DTXSID40222946
• Wikidata: Q83101304
• ChEMBL ID: CHEMBL10833
• Mol file: 72619-36-4.mol

Synonyms:10,11-Dihydro-8-methyl-11-oxodibenz(b,f)oxepin-2-acetic acid;Dibenz(b,f)oxepin-2-acetic acid, 10,11-dihydro-8-methyl-11-oxo-;8-Methyl-10,11-dihydro-11-oxodibenz(b,f)oxepin-2-acetic acid;72619-36-4;CHEMBL10833;SCHEMBL11335116;DTXSID40222946;LS-61591

Chemical Property of Dibenz(b,f)oxepin-2-acetic acid, 10,11-dihydro-8-methyl-11-oxo-

Chemical Property:

• Vapor Pressure: 2.61E-12mmHg at 25°C
• Boiling Point: 535.8°C at 760 mmHg
• Flash Point: 203.2°C
• Density: 1.312g/cm³
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 282.08920892
• Heavy Atom Count: 21
• Complexity: 419

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)OC3=C(C=C(C=C3)CC(=O)O)C(=O)C2

Technology Process of Dibenz(b,f)oxepin-2-acetic acid, 10,11-dihydro-8-methyl-11-oxo-

There total 7 articles about Dibenz(b,f)oxepin-2-acetic acid, 10,11-dihydro-8-methyl-11-oxo- 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: 84.0%

4-(2'-carboxymethyl-4'-methylphenoxy)phenylacetic acid (72619-35-3) → 8-methyl-10,11-dihydro-11-oxodibenz[b,f]oxepin-2-acetic acid (72619-36-4)

Guidance literature:

With PPA; at 130 ℃; for 0.5h;

DOI:10.1021/jm00351a012

Reference yield:

Ethyl 4-hydroxybenzoate (120-47-8) → 8-methyl-10,11-dihydro-11-oxodibenz[b,f]oxepin-2-acetic acid (72619-36-4)

Guidance literature:

Multi-step reaction with 6 steps

1: 50 percent / K₂CO₃, Cu / nitrobenzene / 0.5 h / 140 - 150 °C

2: LiAlH₄ / tetrahydrofuran / 4 h / Heating

3: SOCl₂ / CHCl₃ / 1 h / Heating

4: dioxane; ethanol; H₂O / 6 h / Heating

5: 73 percent / aq. KOH / ethanol / 16 h / Heating

6: 84 percent / PPA / 0.5 h / 130 °C

With potassium hydroxide; lithium aluminium tetrahydride; thionyl chloride; copper; potassium carbonate; In tetrahydrofuran; 1,4-dioxane; ethanol; chloroform; water; nitrobenzene;

DOI:10.1021/jm00351a012

Reference yield:

2-iodoyl-5-methylbenzoic acid (52548-14-8) → 8-methyl-10,11-dihydro-11-oxodibenz[b,f]oxepin-2-acetic acid (72619-36-4)

Guidance literature:

Multi-step reaction with 6 steps

1: 50 percent / K₂CO₃, Cu / nitrobenzene / 0.5 h / 140 - 150 °C

2: LiAlH₄ / tetrahydrofuran / 4 h / Heating

3: SOCl₂ / CHCl₃ / 1 h / Heating

4: dioxane; ethanol; H₂O / 6 h / Heating

5: 73 percent / aq. KOH / ethanol / 16 h / Heating

6: 84 percent / PPA / 0.5 h / 130 °C

With potassium hydroxide; lithium aluminium tetrahydride; thionyl chloride; copper; potassium carbonate; In tetrahydrofuran; 1,4-dioxane; ethanol; chloroform; water; nitrobenzene;

DOI:10.1021/jm00351a012

upstream raw materials:

4-(2'-carboxymethyl-4'-methylphenoxy)phenylacetic acid

Ethyl 4-hydroxybenzoate

2-iodoyl-5-methylbenzoic acid

[2-(4-Cyanomethyl-phenoxy)-5-methyl-phenyl]-acetonitrile