7-Nitro-2,3,4,5-tetrahydro-1H-benzo[B]azepine

Base Information

• Chemical Name: 7-Nitro-2,3,4,5-tetrahydro-1H-benzo[B]azepine
• CAS No.: 444588-17-4
• Molecular Formula: C₁₀H₁₂N₂O₂
• Molecular Weight: 192.217
• DSSTox Substance ID: DTXSID20579142
• Wikidata: Q82469561
• Mol file: 444588-17-4.mol

Synonyms:444588-17-4;7-NITRO-2,3,4,5-TETRAHYDRO-1H-BENZO[B]AZEPINE;7-NITRO-2,3,4,5-TETRAHYDRO-1H-1-BENZAZEPINE;SCHEMBL717841;DTXSID20579142;HWOWTNBPVSVMNF-UHFFFAOYSA-N;AKOS006327678;AB52685;A15573

Chemical Property of 7-Nitro-2,3,4,5-tetrahydro-1H-benzo[B]azepine

Chemical Property:

• Boiling Point: 353.992 °C at 760 mmHg
• Flash Point: 167.889 °C
• PSA: 57.85000
• Density: 1.187 g/cm³
• LogP: 3.00420
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 192.089877630
• Heavy Atom Count: 14
• Complexity: 215

Purity/Quality:

97% ^*data from raw suppliers

7-NITRO-2,3,4,5-TETRAHYDRO-1H-BENZO[B]AZEPINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCNC2=C(C1)C=C(C=C2)[N+](=O)[O-]

Technology Process of 7-Nitro-2,3,4,5-tetrahydro-1H-benzo[B]azepine

There total 3 articles about 7-Nitro-2,3,4,5-tetrahydro-1H-benzo[B]azepine 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%

1,3,4,5-Tetrahydro-7-nitro-2H-benzazepin-2-on (22246-45-3) → 7-nitro-2,3,4,5-tetrahydro-1H-1-benzazepine (444588-17-4)

Guidance literature:

1,3,4,5-Tetrahydro-7-nitro-2H-benzazepin-2-on; With dimethylsulfide borane complex; In tetrahydrofuran; at 20 - 40 ℃; for 16.25h;

With hydrogenchloride; In tetrahydrofuran; at 10 ℃;

Reference yield:

borane-THF + benzazepine-one → 7-nitro-2,3,4,5-tetrahydro-1H-1-benzazepine (444588-17-4)

Guidance literature:

With nitric acid; In tetrahydrofuran; n-heptane; dichloromethane; sulfuric acid;

Reference yield:

2,3,4,5-tetrahydro-1H-1-benzo[b]azepin-2-one (4424-80-0) → 7-nitro-2,3,4,5-tetrahydro-1H-1-benzazepine (444588-17-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 70 percent / HNO₃; H₂SO₄ / 0 - 5 °C

2: 85 percent / BH₃ / tetrahydrofuran / 60 °C

With sulfuric acid; borane; nitric acid; In tetrahydrofuran;

DOI:10.1016/j.bmcl.2003.07.017

upstream raw materials:

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

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

Downstream raw materials:

phenylmethyl-7-[(phenylmethoxy)carbonylamino]-2H,3H,4H,5H-benzo[f]azaperhydroepinecarboxylate

phenylmethyl-7-{5-[(acetamino)methyl]-2-oxo-1,3-oxazolidin-3-yl}-2H,3H,4H,5H-benzo[f]azaperhydroepinecarboxylate

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