2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-9-methyl-3-(4-methylphenyl)-2-phenyl-

Base Information

• Chemical Name: 2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-9-methyl-3-(4-methylphenyl)-2-phenyl-
• CAS No.: 124392-75-2
• Molecular Formula: C₂₅H₂₂N₂O
• Molecular Weight: 366.462
• DSSTox Substance ID: DTXSID70154307
• Wikidata: Q83021473
• Mol file: 124392-75-2.mol

Synonyms:124392-75-2;BRN 4568772;2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-9-methyl-3-(4-methylphenyl)-2-phenyl-;4,5-Dihydro-9-methyl-3-(4-methylphenyl)-2-phenyl-2H-(1)benzoxepino(5,4-c)pyrazole;9-methyl-3-(4-methylphenyl)-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole;2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-9-methyl-3-(4-methylphen yl)-2-phenyl-;DTXSID70154307;WFRNUOVWNCRHCA-UHFFFAOYSA-N;LS-42564

Chemical Property of 2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-9-methyl-3-(4-methylphenyl)-2-phenyl-

Chemical Property:

• Vapor Pressure: 9.34E-13mmHg at 25°C
• Boiling Point: 578°Cat760mmHg
• Flash Point: 303.4°C
• PSA: 27.05000
• Density: 1.17g/cm³
• LogP: 5.75800
• XLogP3: 5.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 366.173213330
• Heavy Atom Count: 28
• Complexity: 511

Purity/Quality:

98%min ^*data from raw suppliers

2H-(1)BENZOXEPINO(5,4-C)PYRAZOLE, 4,5-DIHYDRO-9-METHYL-3-(4-METHYLPHEN YL)-2-PHENYL- 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C2=C3CCOC4=C(C3=NN2C5=CC=CC=C5)C=C(C=C4)C

Technology Process of 2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-9-methyl-3-(4-methylphenyl)-2-phenyl-

There total 5 articles about 2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-9-methyl-3-(4-methylphenyl)-2-phenyl- 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: 56.0%

C19H18O3 + phenylhydrazine (100-63-0) → 9-Methyl-2-phenyl-3-p-tolyl-4,5-dihydro-2H-6-oxa-1,2-diaza-benzo[e]azulene (124392-75-2)

Guidance literature:

With acetic acid; In ethanol; Heating;

Reference yield:

3,4-dihydro-7-methyl-1-benzoxepin-5(2H)-one (41177-66-6) → 9-Methyl-2-phenyl-3-p-tolyl-4,5-dihydro-2H-6-oxa-1,2-diaza-benzo[e]azulene (124392-75-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 73 percent / 4percent ethanolic KOH

2: 2 N NaOH, 30percent H₂O₂ / ethanol / Heating

3: 56 percent / gl. acetic acid / ethanol / Heating

With potassium hydroxide; sodium hydroxide; dihydrogen peroxide; acetic acid; In ethanol;

Reference yield:

p-cresol (106-44-5) → 9-Methyl-2-phenyl-3-p-tolyl-4,5-dihydro-2H-6-oxa-1,2-diaza-benzo[e]azulene (124392-75-2)

Guidance literature:

Multi-step reaction with 5 steps

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

2: 27 percent / PPA / Heating

3: 73 percent / 4percent ethanolic KOH

4: 2 N NaOH, 30percent H₂O₂ / ethanol / Heating

5: 56 percent / gl. acetic acid / ethanol / Heating

With potassium hydroxide; sodium hydroxide; dihydrogen peroxide; sodium ethanolate; acetic acid; In ethanol;

upstream raw materials:

phenylhydrazine

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

p-cresol

γ-(4-methylphenoxy) butyric acid