1-(6-Nitro-1,3-benzodioxol-5-yl)ethanone

Base Information

• Chemical Name: 1-(6-Nitro-1,3-benzodioxol-5-yl)ethanone
• CAS No.: 56136-84-6
• Molecular Formula: C9H7 N O5
• Molecular Weight: 209.158
• Hs Code.: 2932190090
• European Community (EC) Number: 260-010-8
• UNII: QL3R95RDL8
• DSSTox Substance ID: DTXSID40204666
• Nikkaji Number: J267.361D
• Wikidata: Q83078098
• Mol file: 56136-84-6.mol

Synonyms:56136-84-6;1-(6-nitro-1,3-benzodioxol-5-yl)ethanone;4',5'-Methylenedioxy-2'-nitroacetophenone;1-(6-Nitrobenzo[d][1,3]dioxol-5-yl)ethanone;4,5-METHYLENEDIOXY-2-NITROACETOPHENONE;1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one;QL3R95RDL8;EINECS 260-010-8;MFCD00053045;1-(5-nitrobenzo[d][1,3]dioxol-6-yl)ethanone;1-(6-Nitrobenzo[d][1,3]dioxol-5-yl)ethan-1-one;UNII-QL3R95RDL8;Ethanone, 1-(6-nitro-1,3-benzodioxol-5-yl)-;SCHEMBL3327817;DTXSID40204666;5-Acetyl-6-nitro-1,3-benzodioxole;AKOS024015259;4.5-methylenedioxy-2-nitroacetophenone;CS-W015170;AS-40761;1-(6-Nitrobenzo[1,3]dioxol-5-yl)ethanone;FT-0617121;4',5'-(Methylenedioxy)-2'-nitroacetophenone;EN300-27639;1-(6-nitro-1,3-dioxaindan-5-yl)ethan-1-one;M-3660;A830932;Z240869816

Chemical Property of 1-(6-Nitro-1,3-benzodioxol-5-yl)ethanone

Chemical Property:

• Vapor Pressure: 2.29E-06mmHg at 25°C
• Melting Point: 121-123°C
• Boiling Point: 392.4°C at 760 mmHg
• Flash Point: 202.5°C
• PSA: 81.35000
• Density: 1.452g/cm³
• LogP: 2.04930
• Storage Temp.: 2-8°C
• Water Solubility.: Insoluble in water.
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 209.03242232
• Heavy Atom Count: 15
• Complexity: 287

Purity/Quality:

98%Min ^*data from raw suppliers

4'',5''-Methylenedioxy-2''-nitroacetophenone ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCO2
• Uses: 4',5'-Methylenedioxy-2'-nitroacetophenone is used as an intermediate in organic syntheses and in chemical research.

Technology Process of 1-(6-Nitro-1,3-benzodioxol-5-yl)ethanone

There total 4 articles about 1-(6-Nitro-1,3-benzodioxol-5-yl)ethanone 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: 93.0%

trimethylaluminum (75-24-1) + 6-nitro-1,3-benzodioxole-5-carbaldehyde (712-97-0) → methyl 3,4-(methylenedioxy)-6-nitrophenyl ketone (56136-84-6)

Guidance literature:

In dichloromethane; at 25 ℃;

DOI:10.1016/0040-4039(96)01175-6

Reference yield: 82.0%

1-(benzo[d][1,3]dioxol-6-yl)ethanone (3162-29-6) → methyl 3,4-(methylenedioxy)-6-nitrophenyl ketone (56136-84-6)

Guidance literature:

With nitric acid; In nitromethane; at 20 ℃; for 2.5h;

Reference yield: 66.0%

1-(benzo[d][1,3]dioxol-6-yl)ethanone (3162-29-6) → 5-nitro-1,3-benzodioxole (2620-44-2) + methyl 3,4-(methylenedioxy)-6-nitrophenyl ketone (56136-84-6)

Guidance literature:

With nitric acid; In water; acetic acid; at 3 - 20 ℃; for 3.75h; Title compound not separated from byproducts;

DOI:10.1021/ja964427a

upstream raw materials:

1-(benzo[d][1,3]dioxol-6-yl)ethanone

trimethylaluminum

6-nitro-1,3-benzodioxole-5-carbaldehyde

Downstream raw materials:

2-amino-4,5-methylenedioxy-acetophenone

1-(4-hydroxy-5-methoxy-2-nitrophenyl)ethan-1-one

(R,S)-1-[4',5'-(methylenedioxy)-2'-nitrophenyl]ethanol

6,7-methylenedioxy-4-quinolone

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