2,3,6,7,10,11-Hexakis(heptyloxy)-1-nitrotriphenylene

Base Information

• Chemical Name: 2,3,6,7,10,11-Hexakis(heptyloxy)-1-nitrotriphenylene
• CAS No.: 221147-18-8
• Molecular Formula: C60H95NO8
• Molecular Weight: 958.416
• DSSTox Substance ID: DTXSID40573248
• Nikkaji Number: J1.178.401A
• Wikidata: Q82461885
• Mol file: 221147-18-8.mol

Synonyms:221147-18-8;1-nitro-2,3,6,7,10,11-hexaheptyloxytriphenylene;DTXSID40573248;2,3,6,7,10,11-HEXAKIS(HEPTYLOXY)-1-NITROTRIPHENYLENE

Chemical Property of 2,3,6,7,10,11-Hexakis(heptyloxy)-1-nitrotriphenylene

Chemical Property:

• PSA: 101.20000
• LogP: 19.67280
• XLogP3: 21.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 42
• Exact Mass: 957.70576899
• Heavy Atom Count: 69
• Complexity: 1230

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCOC1=C(C=C2C(=C1)C3=CC(=C(C=C3C4=C(C(=C(C=C24)OCCCCCCC)OCCCCCCC)[N+](=O)[O-])OCCCCCCC)OCCCCCCC)OCCCCCCC

Technology Process of 2,3,6,7,10,11-Hexakis(heptyloxy)-1-nitrotriphenylene

There total 5 articles about 2,3,6,7,10,11-Hexakis(heptyloxy)-1-nitrotriphenylene 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: 90.0%

hexaheptyloxytriphenylene (69079-53-4) → 1-nitro-2,3,6,7,10,11-hexa(heptyloxy)triphenylene (221147-18-8)

Guidance literature:

With nitric acid; In diethyl ether; acetic acid; at 20 ℃; for 0.2h;

DOI:10.1007/BF02873645

Reference yield:

1-Iodoheptane (4282-40-0) → 1-nitro-2,3,6,7,10,11-hexa(heptyloxy)triphenylene (221147-18-8)

Guidance literature:

Multi-step reaction with 3 steps

1: potassium fluoride; potassium hydroxide / N,N-dimethyl-formamide

2: sulfuric acid / hexane / 25 °C

3: nitric acid; acetic acid / diethyl ether / 0.33 h

With potassium fluoride; sulfuric acid; nitric acid; acetic acid; potassium hydroxide; In diethyl ether; hexane; N,N-dimethyl-formamide;

DOI:10.1134/S1070363211040165

Reference yield:

benzene-1,2-diol (120-80-9,19481-10-8,37349-32-9) → 1-nitro-2,3,6,7,10,11-hexa(heptyloxy)triphenylene (221147-18-8)

Guidance literature:

Multi-step reaction with 3 steps

1: potassium fluoride; potassium hydroxide / N,N-dimethyl-formamide

2: sulfuric acid / hexane / 25 °C

3: nitric acid; acetic acid / diethyl ether / 0.33 h

With potassium fluoride; sulfuric acid; nitric acid; acetic acid; potassium hydroxide; In diethyl ether; hexane; N,N-dimethyl-formamide;

DOI:10.1134/S1070363211040165

upstream raw materials:

hexaheptyloxytriphenylene

1-Iodoheptane

benzene-1,2-diol

1,2-bis(heptyloxy)benzene

Downstream raw materials:

1-amino-2,3,6,7,10,11-hexa(heptyloxy)triphenylene