Back to Search
Molecule
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
Identifiers
CAS Registry Number
2620-44-2
SMILES
O=[N+]([O-])c1ccc2c(c1)OCO2
InChI Key
SNWQAKNKGGOVMO-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
Names and Synonyms
- 6-Nitro-1,3-Benzodioxole Synonym
- 1,3-Benzodioxole, 5-nitro- Synonym
- Benzene, 1,2-(methylenedioxy)-4-nitro- Synonym
- 5-Nitro-1,3-benzodioxole Synonym
- 3,4-(Methylenedioxy)-1-nitrobenzene Synonym
- 5-Nitrobenzodioxole Synonym
- 1,2-(Methylenedioxy)-4-nitrobenzene Synonym
- 3,4-Methylenedioxynitrobenzene Synonym
- 4-Nitro-1,2-methylenedioxybenzene Synonym
- 1-Nitro-3,4-methylenedioxybenzene Synonym
- NSC 5562 Synonym
- 6-Nitro-1,3-benzodioxole Synonym
- 5-Nitrobenzo[d][1,3]dioxole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.12 g/mol | CAS Common Chemistry |
| 167.11999999999995 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 |
| 61.6 Ų | RDKit | |
| 56.76 Ų | chempirical lib | |
| LogP | 1.3234999999999997 | RDKit |
| 1.3235 | RDKit | |
| Molar Refractivity | 39.21940000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 167.02185764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 167.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO4.
