6-Nitro-1,3-benzodioxol-5-yl acetate

Base Information

• Chemical Name: 6-Nitro-1,3-benzodioxol-5-yl acetate
• CAS No.: 7107-08-6
• Molecular Formula: C₉H₇NO₆
• Molecular Weight: 225.158
• NSC Number: 21910
• DSSTox Substance ID: DTXSID30281542
• Nikkaji Number: J3.052.479I
• Wikidata: Q82015525
• Mol file: 7107-08-6.mol

Synonyms:6-nitro-1,3-benzodioxol-5-yl acetate;7107-08-6;(6-nitro-1,3-benzodioxol-5-yl) acetate;6-NITRO-2H-1,3-BENZODIOXOL-5-YL ACETATE;6-Nitrobenzo[d][1,3]dioxol-5-yl acetate;NSC21910;SCHEMBL1852524;DTXSID30281542;DECGMUJJYLXRPA-UHFFFAOYSA-N;MFCD07658172;NSC-21910;STK736375;AKOS003388287;6-Nitrobenzo[d][1,3]dioxol-5-ylacetate;LS-07839;Acetic acid, 6-nitro-1,3-benzodioxol-5-yl ester

Chemical Property of 6-Nitro-1,3-benzodioxol-5-yl acetate

Chemical Property:

• Vapor Pressure: 1.81E-05mmHg at 25°C
• Boiling Point: 363.4°C at 760 mmHg
• Flash Point: 179.8°C
• PSA: 90.58000
• Density: 1.5g/cm³
• LogP: 1.77200
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 225.02733694
• Heavy Atom Count: 16
• Complexity: 301

Purity/Quality:

99%min ^*data from raw suppliers

6-Nitro-1,3-benzodioxol-5-yl acetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1=CC2=C(C=C1[N+](=O)[O-])OCO2

Technology Process of 6-Nitro-1,3-benzodioxol-5-yl acetate

There total 3 articles about 6-Nitro-1,3-benzodioxol-5-yl acetate 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:

acetic acid benzo[1,3]dioxol-5-yl ester (326-58-9) → INV-75 (7107-08-6)

Guidance literature:

With nitric acid; acetic acid;

DOI:10.1021/jo01085a011

Reference yield:

Sesamol (533-31-3) → INV-75 (7107-08-6)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydroxide; sodium hydrogencarbonate / 0 - 20 °C

2: nitric acid; acetic acid / 4 h / 20 °C

With nitric acid; sodium hydrogencarbonate; acetic acid; sodium hydroxide;

DOI:10.1016/j.ejmech.2017.06.017

Reference yield:

→ INV-75 (7107-08-6)

Guidance literature:

Essigsaeure-<3,4-methylendioxy-phenylester> in Eg., Salpetersaeure (D: 1.42) in Eg.;

DOI:10.1139/v66-283

upstream raw materials:

acetic acid benzo[1,3]dioxol-5-yl ester

Sesamol

Downstream raw materials:

4-hydroxy-5-nitro-1,2,methylenedioxybenzene

5-benzoyloxy-6-nitro-benzo[1,3]dioxole

Refernces

• 1、 Ying, Zhekang,Desikan, Rajagopal,Xu, Xiaohua,Maiseyeu, Andrei,Liu, Cuiqing,Sun, Qinghua,Ziouzenkova, Ouiliana,Parthasarathy, Sampath,Rajagopalan, Sanjay. "Modified methylenedioxyphenol analogs lower LDL cholesterol through induction of LDL receptor expression". experimental part. p. 879 - 887. Retrieved 2012/06/30.