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6-Nitro-1,3-Benzodioxole
CAS: 2620-44-2 | C7H5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2620-44-2
Molecular Formula:
C7H5NO4
Molecular Mass:
167.12 g/mol
Names and Synonyms:
6-Nitro-1,3-Benzodioxole
1,3-Benzodioxole, 5-nitro-
Benzene, 1,2-(methylenedioxy)-4-nitro-
5-Nitro-1,3-benzodioxole
3,4-(Methylenedioxy)-1-nitrobenzene
5-Nitrobenzodioxole
1,2-(Methylenedioxy)-4-nitrobenzene
3,4-Methylenedioxynitrobenzene
4-Nitro-1,2-methylenedioxybenzene
1-Nitro-3,4-methylenedioxybenzene
NSC 5562
6-Nitro-1,3-benzodioxole
5-Nitrobenzo[d][1,3]dioxole
Identifiers:
SMILES:
O=[N+]([O-])c1ccc2c(c1)OCO2
InChI:
InChI=1S/C7H5NO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
Key Properties
Melting Point
145 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.12 g/mol | CAS Common Chemistry |
| 167.11999999999995 g/mol | RDKit | |
| 167.02185764 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SNWQAKNKGGOVMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 6-Nitro-1,3-benzodioxole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.60000000000001 Ų | RDKit |
| LogP | 1.3234999999999997 | RDKit |
| Molar Refractivity | 39.21940000000002 | RDKit |
