5-Nitro-2-indanone

Base Information

• Chemical Name: 5-Nitro-2-indanone
• CAS No.: 116530-60-0
• Molecular Formula: C9H7NO3
• Molecular Weight: 177.159
• Hs Code.: 2914700090
• European Community (EC) Number: 828-186-6
• DSSTox Substance ID: DTXSID80363600
• Nikkaji Number: J926.422A
• Wikidata: Q72494790
• Mol file: 116530-60-0.mol

Synonyms:5-Nitro-2-indanone;116530-60-0;5-Nitro-1H-inden-2(3H)-one;5-nitro-1,3-dihydroinden-2-one;5-NITRO-INDAN-2-ONE;2H-INDEN-2-ONE, 1,3-DIHYDRO-5-NITRO-;5-nitro-1,3-dihydro-2H-inden-2-one;MFCD00598938;5-nitroindan-2-one;SCHEMBL1785799;DTXSID80363600;BCP11556;CS-B1154;AKOS006343945;AB06515;AM803000;BP-22381;DS-18517;5-NITRO-2-INDANONE;FT-0600232;A803635;J-003454;J-517859

Chemical Property of 5-Nitro-2-indanone

Chemical Property:

• Vapor Pressure: 8.51E-05mmHg at 25°C
• Refractive Index: 1.629
• Boiling Point: 340.59 °C at 760 mmHg
• Flash Point: 175.999 °C
• PSA: 62.89000
• Density: 1.396 g/cm³
• LogP: 1.78570
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 177.042593085
• Heavy Atom Count: 13
• Complexity: 246

Purity/Quality:

99% ^*data from raw suppliers

5-Nitro-2-indanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:
• Hazard Codes: R36/37/38:
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(=O)CC2=C1C=CC(=C2)[N+](=O)[O-]

Technology Process of 5-Nitro-2-indanone

There total 9 articles about 5-Nitro-2-indanone 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: 62.0%

5-nitro-2,3-dihydro-1H-inden-2-ol (16513-67-0) → 5-nitro-1,3-dihydro-2H-inden-2-one (116530-60-0)

Guidance literature:

With Dess-Martin periodane; In dichloromethane; at 0 ℃; for 2h;

Reference yield: 54.0%

2-indanone (615-13-4) → 5-nitro-1,3-dihydro-2H-inden-2-one (116530-60-0)

Guidance literature:

With nitric acid; at -30 ℃; for 0.333333h;

DOI:10.1021/ja972600c

Reference yield:

1-indene (95-13-6) → 5-nitro-1,3-dihydro-2H-inden-2-one (116530-60-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: dihydrogen peroxide / formic acid / 9.33 h / 25 - 40 °C

1.2: 6 h / Heating

2.1: nitric acid / chloroform / 1 h / -20 °C

With dihydrogen peroxide; nitric acid; In formic acid; chloroform;

upstream raw materials:

2-indanone

nitric acid

1-methoxy-2,3-dihydro-1H-inden-2-ol

1-chloro-2-hydroxyindane

Downstream raw materials:

7-amino-1,4-dihydroisoquinolin-3(2H)-one

C₂₀H₂₃N₃O₄S

Refernces

• 1、 Zhao, Xiong-jie,Gong, Da-min,Jiang, Yu-ren,Guo, Dong,Zhu, Yao,Deng, You-chao. "Multipotent AChE and BACE-1 inhibitors for the treatment of Alzheimer's disease: Design, synthesis and bio-analysis of 7-amino-1,4-dihydro-2H-isoquilin-3-one derivates". . p. 738 - 747. Retrieved 2017.
• 2、 -. "7-amino-1,4-dihydroisoquinoline-3(2H)-one derivative, synthetic method and application thereof". Paragraph 0028; 0032; 0033. . Retrieved 2016/10/08.