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6-Nitro-1,3-Benzodioxole-5-Methanol
CAS: 15341-08-9 | C8H7NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15341-08-9
Molecular Formula:
C8H7NO5
Molecular Mass:
197.15 g/mol
Names and Synonyms:
6-Nitro-1,3-Benzodioxole-5-Methanol
1,3-Benzodioxole-5-methanol, 6-nitro-
Piperonyl alcohol, 6-nitro-
6-Nitro-1,3-benzodioxole-5-methanol
4,5-Methylenedioxy-2-nitrobenzyl alcohol
6-Nitropiperonyl alcohol
(6-Nitro-2H-1,3-benzodioxol-5-yl)methanol
3,4-Methylenedioxy-6-nitrobenzyl alcohol
Identifiers:
SMILES:
O=[N+]([O-])c1cc2c(cc1CO)OCO2
InChI:
InChI=1S/C8H7NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-2,10H,3-4H2
Key Properties
Melting Point
122-123 °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 | 197.15 g/mol | CAS Common Chemistry |
| 197.14599999999996 g/mol | RDKit | |
| 197.032422324 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=2OCOC2C=C1CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-2,10H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XSKQKDTZQNFCCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-123 °C | CAS Common Chemistry |
| Name | 6-Nitro-1,3-benzodioxole-5-methanol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.83000000000001 Ų | RDKit |
| LogP | 0.8157999999999999 | RDKit |
| Molar Refractivity | 45.142200000000024 | RDKit |
