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6-Nitro-1,3-Benzodioxole-5-Carboxaldehyde
CAS: 712-97-0 | C8H5NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
712-97-0
Molecular Formula:
C8H5NO5
Molecular Mass:
195.13 g/mol
Names and Synonyms:
6-Nitro-1,3-Benzodioxole-5-Carboxaldehyde
1,3-Benzodioxole-5-carboxaldehyde, 6-nitro-
Piperonal, 6-nitro-
6-Nitro-1,3-benzodioxole-5-carboxaldehyde
6-Nitropiperonal
o-Nitropiperonal
4,5-(Methylenedioxy)-2-nitrobenzaldehyde
3,4-(Methylenedioxy)-6-nitrobenzaldehyde
6-Nitrobenzo[1,3]dioxole-5-carboxaldehyde
NSC 40550
NSC 66217
6-Nitrobenzo[d][1,3]dioxole-5-carbaldehyde
6-Nitro-2H-1,3-benzodioxole-5-carboxaldehyde
Identifiers:
SMILES:
O=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChI:
InChI=1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2
Key Properties
Melting Point
200 °C
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 | 195.13 g/mol | CAS Common Chemistry |
| 195.12999999999997 g/mol | RDKit | |
| 195.01677226 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=2OCOC2C=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NRZWECORTTWSEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200 °C | CAS Common Chemistry |
| Name | 6-Nitro-1,3-benzodioxole-5-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.67 Ų | RDKit |
| LogP | 1.136 | RDKit |
| Molar Refractivity | 44.60690000000002 | RDKit |
