7-Bromo-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one

Base Information

• Chemical Name: 7-Bromo-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one
• CAS No.: 53841-99-9
• Molecular Formula: C10H10BrNO
• Molecular Weight: 240.099
• Hs Code.: 2933990090
• European Community (EC) Number: 828-752-2
• DSSTox Substance ID: DTXSID70566401
• Wikidata: Q72512681
• Mol file: 53841-99-9.mol

Synonyms:53841-99-9;7-Bromo-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one;7-BROMO-1,3,4,5-TETRAHYDRO-BENZO[B]AZEPIN-2-ONE;7-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one;2H-1-Benzazepin-2-one, 7-bromo-1,3,4,5-tetrahydro-;7-bromo-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one;7-Bromo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one;7-Bromo-1,3,4,5-tetrahydrobenzo[b]azepin-2-one;SCHEMBL3627854;AMY7862;DTXSID70566401;RVPUXBJFIDCMLW-UHFFFAOYSA-N;MFCD07371648;AKOS009351344;SB37571;PS-15525;SY046847;EN300-121084;P19143;A853548;Z385461178

Chemical Property of 7-Bromo-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one

Chemical Property:

• Vapor Pressure: 3.71E-06mmHg at 25°C
• Refractive Index: 1.58
• Boiling Point: 385.8°C at 760 mmHg
• Flash Point: 187.1°C
• PSA: 29.10000
• Density: 1.475g/cm³
• LogP: 2.86190
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 238.99458
• Heavy Atom Count: 13
• Complexity: 207

Purity/Quality:

99%, ^*data from raw suppliers

7-Bromo-1,3,4,5-tetrahydro-benzo[b]azepin-2-one 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2=C(C=CC(=C2)Br)NC(=O)C1

Technology Process of 7-Bromo-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one

There total 6 articles about 7-Bromo-4,5-dihydro-1H-benzo[b]azepin-2(3H)-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: 100.0%

2,3,4,5-tetrahydro-1H-1-benzo[b]azepin-2-one (4424-80-0) → 7-Brom-1,3,4,5-tetrahydro-2H-benzazepin-2-on (53841-99-9)

Guidance literature:

With bromine; In water; acetic acid; at 20 ℃; for 3h;

DOI:10.1016/j.bmcl.2020.127417

Reference yield:

3,4-dihydronaphthalene-1(2H)-one (529-34-0) → 7-Brom-1,3,4,5-tetrahydro-2H-benzazepin-2-on (53841-99-9)

Guidance literature:

Multi-step reaction with 3 steps

1: hydroxylamine hydrochloride; sodium acetate / water; methanol / 6 h / Reflux

2: polyphosphoric acid / 0.33 h / 120 °C

3: N-Bromosuccinimide / N,N-dimethyl-formamide / 16 h / Reflux

With N-Bromosuccinimide; hydroxylamine hydrochloride; sodium acetate; In methanol; water; N,N-dimethyl-formamide;

Reference yield:

1-tetralone oxime (68253-36-1) → 7-Brom-1,3,4,5-tetrahydro-2H-benzazepin-2-on (53841-99-9)

Guidance literature:

Multi-step reaction with 2 steps

1: polyphosphoric acid / 0.33 h / 120 °C

2: N-Bromosuccinimide / N,N-dimethyl-formamide / 16 h / Reflux

With N-Bromosuccinimide; In N,N-dimethyl-formamide;

upstream raw materials:

7-Amino-1,3,4,5-tetrahydro-2H-benzazepin-2-on

2,3,4,5-tetrahydro-1H-1-benzo[b]azepin-2-one

1,3,4,5-Tetrahydro-7-nitro-2H-benzazepin-2-on

3,4-dihydronaphthalene-1(2H)-one

Downstream raw materials:

7-{[3-(trifluoromethyl)phenyl]amino}-1,3,4,5-tetrahydro-2H-benzo[b]azepin-2-one

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