2,2-Dimethyl-5-nitro-1,3-benzodioxole

Base Information

• Chemical Name: 2,2-Dimethyl-5-nitro-1,3-benzodioxole
• CAS No.: 54186-68-4
• Molecular Formula: C9H9NO4
• Molecular Weight: 195.175
• European Community (EC) Number: 657-219-5
• NSC Number: 31146
• DSSTox Substance ID: DTXSID90283385
• Wikidata: Q82017933
• ChEMBL ID: CHEMBL1718270
• Mol file: 54186-68-4.mol

Synonyms:2,2-dimethyl-5-nitro-1,3-benzodioxole;54186-68-4;2,2-Dimethyl-5-nitro-benzo[1,3]dioxole;2,2-dimethyl-5-nitro-2H-1,3-benzodioxole;2,2-Dimethyl-5-nitrobenzo[d][1,3]dioxole;2,2-Dimethyl-5-nitro-1,3-dioxaindane;MLS-0315711.0001;NSC31146;2,2-dimethyl-5-nitrobenzo[d]1,3-dioxolene;Oprea1_348901;cid_233066;SCHEMBL9424845;CHEMBL1718270;BDBM46029;DTXSID90283385;NSC-31146;STL356767;AKOS003266138;1,2-isopropylidenedioxy-4-nitrobenzene;CS-0233984;D-5467;EN300-137569;AE-562/12222255;J-200142

Chemical Property of 2,2-Dimethyl-5-nitro-1,3-benzodioxole

Chemical Property:

• Vapor Pressure: 0.00849mmHg at 25°C
• Refractive Index: 1.553
• Boiling Point: 275.6 °C at 760 mmHg
• Flash Point: 125.3 °C
• PSA: 64.28000
• Density: 1.293 g/cm³
• LogP: 2.62530
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 195.05315777
• Heavy Atom Count: 14
• Complexity: 248

Purity/Quality:

99% ^*data from raw suppliers

2,2-dimethyl-5-nitro-2H-1,3-benzodioxole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(OC2=C(O1)C=C(C=C2)[N+](=O)[O-])C

Technology Process of 2,2-Dimethyl-5-nitro-1,3-benzodioxole

There total 10 articles about 2,2-Dimethyl-5-nitro-1,3-benzodioxole 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: 97.0%

2,2-dimethyl-1,3-benzodioxole (14005-14-2) → benzodioxole (271-97-6) + 2,2-dimethyl-5-nitro-1,3-benzodioxole (54186-68-4)

Guidance literature:

With nitric acid; In 1,2-dichloro-ethane;

Reference yield: 95.0%

2,2-dimethyl-1,3-benzodioxole (14005-14-2) → 2,2-dimethyl-5-nitro-1,3-benzodioxole (54186-68-4)

Guidance literature:

With nitric acid; at 50 ℃; for 1h;

Reference yield:

benzene-1,2-diol (120-80-9,19481-10-8,37349-32-9) → 2,2-dimethyl-5-nitro-1,3-benzodioxole (54186-68-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 70 percent / p-toluenesulfonic acid / benzene / 48 h / Heating

2: 95 percent / 60percent nitric acid / 1 h / 50 °C

With nitric acid; toluene-4-sulfonic acid; In benzene;

upstream raw materials:

2,2-dimethyl-1,3-benzodioxole

3-(2-hydroxy-5-nitro-phenoxy)-crotonic acid

1,2-dihydroxy-4-nitrobenzene

acetone

Downstream raw materials:

5-nitroguaiacol

2-ethoxy-5-nitro-phenol

2,2-dimethylbenzo[d][1,3]dioxol-5-ylamine

1,2-dihydroxy-4-nitrobenzene