5-Bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine

Base Information

• Chemical Name: 5-Bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine
• CAS No.: 737712-15-1
• Molecular Formula: C16H10BrClFN
• Molecular Weight: 350.61300
• DSSTox Substance ID: DTXSID70533633

Synonyms:737712-15-1;5-Bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine;SCHEMBL10997475;DTXSID70533633;KGMLTNDPHJXSJZ-UHFFFAOYSA-N;8-chloro-5-bromo-1-(2-fluorophenyl)-3H-2-benzazepine

Chemical Property of 5-Bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine

Chemical Property:

• PSA: 12.36000
• LogP: 4.50150
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 348.96692
• Heavy Atom Count: 20
• Complexity: 423

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C=C(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)Br

Technology Process of 5-Bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine

There total 4 articles about 5-Bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine 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: 1.0%

8-chloro-1-(2-fluorophenyl)-4,5-dibromo-4,5-dihydro-3H-2-benzazepine (101713-23-9) → 8-chloro-1-(2-fluorophenyl)-3-(1,1,-dimethylethoxy)-3H-2-benzazepine (101713-27-3) + 8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine (89376-31-8) + 5-bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine (737712-15-1)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; tert-butyl alcohol; for 1.25h; Yield given; Ambient temperature;

DOI:10.1021/jo00362a007

Reference yield: 1.0%

8-chloro-1-(2-fluorophenyl)-4,5-dibromo-4,5-dihydro-3H-2-benzazepine (101713-23-9) + tert-butyl alcohol (75-65-0) → 8-chloro-1-(2-fluorophenyl)-3-(1,1,-dimethylethoxy)-3H-2-benzazepine (101713-27-3) + 8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine (89376-31-8) + 5-bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine (737712-15-1)

Guidance literature:

With potassium hydroxide; In tetrahydrofuran; for 1.25h; Ambient temperature;

DOI:10.1021/jo00362a007

Reference yield:

8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine hydrobromide (101713-13-7) → 5-bromo-8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine (737712-15-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 60 percent / Br₂ / CH₂Cl₂ / 19 h / Ambient temperature

2: 40percent aq. NaOH / dioxane / 2.5 h / Ambient temperature

With sodium hydroxide; bromine; In 1,4-dioxane; dichloromethane;

DOI:10.1021/jo00362a007

upstream raw materials:

methanol

8-chloro-1-(2-fluorophenyl)-4,5-dibromo-4,5-dihydro-3H-2-benzazepine

tert-butyl alcohol

8-chloro-1-(2-fluorophenyl)-3H-2-benzazepine hydrobromide

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