4-tert-Butyl-2,6-dinitroanisole

Base Information

• Chemical Name: 4-tert-Butyl-2,6-dinitroanisole
• CAS No.: 77055-30-2
• Molecular Formula: C11H14N2O5
• Molecular Weight: 254.243
• Hs Code.: 2909309090
• DSSTox Substance ID: DTXSID80401253
• Nikkaji Number: J449.651E
• Wikidata: Q72503040
• Mol file: 77055-30-2.mol

Synonyms:4-tert-Butyl-2,6-dinitroanisole;77055-30-2;5-tert-butyl-2-methoxy-1,3-dinitrobenzene;2,6-dinitro-4-tert-butylanisole;5-tert-butyl-2-methoxy-1,3-dinitro-benzene;5-(tert-Butyl)-2-methoxy-1,3-dinitrobenzene;Benzene, 5-(1,1-dimethylethyl)-2-methoxy-1,3-dinitro-;SCHEMBL689862;AMY870;2,6-dinitro-4-tertbutylanisole;4-tert-butyl-2 6-dinitroanisole;DTXSID80401253;OPKICKIJGJZVTG-UHFFFAOYSA-N;MFCD00185596;AKOS015917543;4-tert-Butyl-2,6-dinitroanisole, 98%;4-tert-butyl-2,6-dinitrophenyl methyl ether;CS-0455559;FT-0654094;A838951

Chemical Property of 4-tert-Butyl-2,6-dinitroanisole

Chemical Property:

• Vapor Pressure: 0.000108mmHg at 25°C
• Melting Point: 97-101 °C(lit.)
• Refractive Index: 1.544
• Boiling Point: 347.5 °C at 760 mmHg
• Flash Point: 143.2 °C
• PSA: 100.87000
• Density: 1.247 g/cm³
• LogP: 3.85550
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 254.09027155
• Heavy Atom Count: 18
• Complexity: 304

Purity/Quality:

99% ^*data from raw suppliers

2,6-Dinitro-4-tert-butylanisole ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-tert-Butyl-2,6-dinitroanisole

There total 5 articles about 4-tert-Butyl-2,6-dinitroanisole 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: 81.0%

1-(tert-butyl)-4-methoxybenzene (5396-38-3) → 5-tert-butyl-2-methoxy-1,3-dinitrobenzene (77055-30-2)

Guidance literature:

With nitronium tetrafluoborate; In acetonitrile; at -30 - -15 ℃;

Reference yield:

→ 5-tert-butyl-2-methoxy-1,3-dinitrobenzene (77055-30-2)

Guidance literature:

With nitric acid; acetic anhydride; at 0 ℃;

Reference yield:

methoxybenzene (100-66-3) → 5-tert-butyl-2-methoxy-1,3-dinitrobenzene (77055-30-2)

Guidance literature:

Multi-step reaction with 2 steps

1: AlCl₃

2: HNO₃+H₂SO₄

With aluminium trichloride; sulfuric acid; nitric acid;

upstream raw materials:

1-(tert-butyl)-4-methoxybenzene

methyl iodide

methoxybenzene

Downstream raw materials:

5-tert-Butyl-2-methoxy-3-nitroaniline

Amchem 70-25

N-(3-nitro-5-tert-butyl-2-methoxy-phenyl)-methanesulfonamide

Refernces

• 1、 -. "7-(Piperazine-1-Ymethyl)-1H-Indole-2-Carboxylic Acid (Phenyl)-Amide Derivatives and Allied Compounds as P38 Map Kinase Inhibitors for the Treatment of Respiratory Diseases". Page/Page column 58. . Retrieved 2011/11/12.
• 2、 -. "Compounds useful as anti-inflammatory agents". . . Retrieved 2008/06/13.