3-NITRO-6,7,8,9-TETRAHYDRO-5H-BENZO[7]ANNULEN-5-ONE

Base Information

• Chemical Name: 3-NITRO-6,7,8,9-TETRAHYDRO-5H-BENZO[7]ANNULEN-5-ONE
• CAS No.: 7507-93-9
• Molecular Formula: C11H11NO3
• Molecular Weight: 205.213
• Hs Code.: 2914700090
• NSC Number: 401448
• DSSTox Substance ID: DTXSID80322510
• Nikkaji Number: J3.523.507H
• Wikidata: Q82081113
• Mol file: 7507-93-9.mol

Synonyms:6,7,8,9-tetrahydro-3-nitro-5H-benzocyclohepten-5-one;8-nitro-1-benzosuberone;3-nitro-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-one;8-nitro-2,3,4,5-tetrahydrobenzocycloheptan-1-one;

Chemical Property of 3-NITRO-6,7,8,9-TETRAHYDRO-5H-BENZO[7]ANNULEN-5-ONE

Chemical Property:

• Vapor Pressure: 2.02E-05mmHg at 25°C
• Boiling Point: 361.8°Cat760mmHg
• Flash Point: 177.5°C
• PSA: 62.89000
• Density: 1.264g/cm³
• LogP: 3.02710
• Storage Temp.: 2-8°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 205.07389321
• Heavy Atom Count: 15
• Complexity: 272

Purity/Quality:

95% ^*data from raw suppliers

3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(=O)C2=C(C1)C=CC(=C2)[N+](=O)[O-]

Technology Process of 3-NITRO-6,7,8,9-TETRAHYDRO-5H-BENZO[7]ANNULEN-5-ONE

There total 3 articles about 3-NITRO-6,7,8,9-TETRAHYDRO-5H-BENZO[7]ANNULEN-5-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: 87.0%

1-Benzosuberone (826-73-3) → 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one (7507-93-9)

Guidance literature:

With nitric acid; at -17 - -10 ℃; for 1h; regioselective reaction;

DOI:10.1016/j.ejmech.2016.03.065

Reference yield: 70.0%

1-Benzosuberone (826-73-3) → 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one (7507-93-9) + 1-nitro-6,7,8,9-tetrahydro-5H-benzo[a]cyclohepten-5-one (251554-42-4)

Guidance literature:

With nitric acid; acetic acid; at 10 ℃;

DOI:10.1021/op200055r

Reference yield:

→ 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one (7507-93-9)

Guidance literature:

Benzo-suberan-on-(5), 1.) rote, rauchende HNO3 (D=1,49), 14grad, 10 min., 2.) stehenlassen, -10grad bis -5grad, 25 min.;

DOI:10.1021/jo01060a006

upstream raw materials:

1-Benzosuberone

Downstream raw materials:

3-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one