3,7-Di-tert-butyl-1,5-dinitronaphthalene

Base Information

• Chemical Name: 3,7-Di-tert-butyl-1,5-dinitronaphthalene
• CAS No.: 20870-37-5
• Molecular Formula: C₁₈H₂₂N₂O₄
• Molecular Weight: 330.384
• Hs Code.: 2904209090
• DSSTox Substance ID: DTXSID00369588
• Wikidata: Q82156769
• Mol file: 20870-37-5.mol

Synonyms:20870-37-5;3,7-di-tert-butyl-1,5-dinitronaphthalene;3,7-ditert-butyl-1,5-dinitronaphthalene;3,7-di(tert-butyl)-1,5-dinitronaphthalene;Naphthalene, 3,7-bis(1,1-dimethylethyl)-1,5-dinitro-;Maybridge1_006911;Oprea1_810826;HMS561C03;DTXSID00369588;CCG-245998;3,7-ditert-butyl-1,5-dinitro-naphthalene;FT-0614779;A814989

Chemical Property of 3,7-Di-tert-butyl-1,5-dinitronaphthalene

Chemical Property:

• Vapor Pressure: 3.66E-07mmHg at 25°C
• Melting Point: 198 °C
• Refractive Index: 1.584
• Boiling Point: 428.9°Cat760mmHg
• Flash Point: 181.4°C
• PSA: 91.64000
• Density: 1.177g/cm³
• LogP: 6.29760
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 330.15795719
• Heavy Atom Count: 24
• Complexity: 449

Purity/Quality:

98%min ^*data from raw suppliers

3,7-DI-TERT-BUTYL-1,5-DINITRONAPHTHALENE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Safety Statements: S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC2=C(C=C(C=C2[N+](=O)[O-])C(C)(C)C)C(=C1)[N+](=O)[O-]

Technology Process of 3,7-Di-tert-butyl-1,5-dinitronaphthalene

There total 2 articles about 3,7-Di-tert-butyl-1,5-dinitronaphthalene 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: 22.0%

naphthalene (91-20-3,71998-51-1,72931-45-4) + tertiary butyl chloride (507-20-0) → 3,6-di-tert-butyl-1,8-dinitronaphthalene (10275-62-4) + 3,7-di-tert-butyl-1,5-dinitronaphthalene (20870-37-5)

Guidance literature:

naphthalene; tertiary butyl chloride; With aluminium trichloride; at 40 - 45 ℃; for 1h;

With nitric acid; In acetic anhydride; at 20 ℃; for 2h; Further stages.;

DOI:10.1021/jo800589y

Reference yield:

→ 3,7-di-tert-butyl-1,5-dinitronaphthalene (20870-37-5)

Guidance literature:

2,6-Bis-tert.butyl-naphthalin, Nitrieren ('forciert') (neben anderen Verbindungen);

DOI:10.1139/v68-553

upstream raw materials:

naphthalene

tertiary butyl chloride

Refernces

• 1、 Quast, Helmut,Nuedling, Wolfgang,Klemm, Gerhard,Kirschfeld, Andreas,Neuhaus, Patrik,Sander, Wolfram,Hrovat, David A.,Borden, Weston Thatcher. "A perimidine-derived non-kekule triplet diradical". . p. 4956 - 4961. Retrieved 2008/12/20.