8-chloro-5-bromo-1-phenyl-3H-2-benzazepine hydrochloride

Base Information

• Chemical Name: 8-chloro-5-bromo-1-phenyl-3H-2-benzazepine hydrochloride
• CAS No.: 81078-32-2
• Molecular Formula: C16H11BrClN.ClH
• Molecular Weight: 369.088
• DSSTox Substance ID: DTXSID20533628
• Mol file: 81078-32-2.mol

Synonyms:81078-32-2;SCHEMBL10993685;8-chloro-5-bromo-1-phenyl-3H-2-benzazepine hydrochloride;DTXSID20533628;ZSTQDXRDUODDGA-UHFFFAOYSA-N;5-Bromo-8-chloro-1-phenyl-3H-2-benzazepine--hydrogen chloride (1/1)

Chemical Property of 8-chloro-5-bromo-1-phenyl-3H-2-benzazepine hydrochloride

Chemical Property:

• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 366.95302
• Heavy Atom Count: 20
• Complexity: 384

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: C1C=C(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)Br.Cl

Technology Process of 8-chloro-5-bromo-1-phenyl-3H-2-benzazepine hydrochloride

There total 2 articles about 8-chloro-5-bromo-1-phenyl-3H-2-benzazepine hydrochloride 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: 86.0%

8-chloro-4,5-dibromo-4,5-dihydro-1-phenyl-3H-2-benzazepine (81078-28-6) → 5-bromo-8-chloro-1-phenyl-3H-2-benzazepine hydrochloride (81078-32-2)

Guidance literature:

With potassium hydroxide; In tetrahydrofuran; tert-butyl alcohol; for 1.25h; Ambient temperature;

DOI:10.1021/jo00362a007

Reference yield:

8-chloro-1-phenyl-3H-2-benzazepine hydrobromide (101713-14-8) → 5-bromo-8-chloro-1-phenyl-3H-2-benzazepine hydrochloride (81078-32-2)

Guidance literature:

Multi-step reaction with 2 steps

1: Br₂ / CH₂Cl₂ / 19 h / Ambient temperature

2: 86 percent / KOH / 2-methyl-propan-2-ol; tetrahydrofuran / 1.25 h / Ambient temperature

With potassium hydroxide; bromine; In tetrahydrofuran; dichloromethane; tert-butyl alcohol;

DOI:10.1021/jo00362a007

Reference yield: 38.0%

methanol (67-56-1) + carbon monoxide (201230-82-2) + 5-bromo-8-chloro-1-phenyl-3H-2-benzazepine hydrochloride (81078-32-2) → 8-chloro-1-phenyl-5H-2-benzazepine-5-carboxylic acid methyl ester (101713-31-9) + 8-chloro-1-phenyl-3H-2-benzazepine-5-carboxylic acid methyl ester (101713-49-9)

Guidance literature:

With copper(l) iodide; bis(triphenylphosphine)palladium dibromide; tributyl-amine; at 100 ℃; for 3h; under 2068.6 Torr;

DOI:10.1021/jo00362a007

upstream raw materials:

8-chloro-4,5-dibromo-4,5-dihydro-1-phenyl-3H-2-benzazepine

8-chloro-1-phenyl-3H-2-benzazepine hydrobromide

Downstream raw materials:

8-chloro-1-phenyl-5H-2-benzazepine-5-carboxylic acid methyl ester

8-chloro-1-phenyl-3H-2-benzazepine-5-carboxylic acid methyl ester

9-chloro-3-methyl-7-phenyl-5H-pyrimido<4,5-d><2>-benzazepin-1(2H)-one

8-chloro-1-phenyl-3H-2-benzazepine-5-carboxylic acid 1,1-dimethylethyl ester