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3,5-Dinitrobenzenemethanol
CAS: 71022-43-0 | C7H6N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71022-43-0
Molecular Formula:
C7H6N2O5
Molecular Mass:
198.13 g/mol
Names and Synonyms:
3,5-Dinitrobenzenemethanol
Benzenemethanol, 3,5-dinitro-
Benzyl alcohol, 3,5-dinitro-
3,5-Dinitrobenzenemethanol
3,5-Dinitrobenzyl alcohol
(3,5-Dinitro-phenyl)-methanol
Identifiers:
SMILES:
O=[N+]([O-])c1cc(CO)cc([N+](=O)[O-])c1
InChI:
InChI=1S/C7H6N2O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3,10H,4H2
Key Properties
Melting Point
89 °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 | 198.13 g/mol | CAS Common Chemistry |
| 198.134 g/mol | RDKit | |
| 198.027671292 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(C=C(C1)CO)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3,10H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GPHYIQCSMDYRGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C | CAS Common Chemistry |
| Name | 3,5-Dinitrobenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.51000000000002 Ų | RDKit |
| LogP | 0.9952999999999999 | RDKit |
| Molar Refractivity | 45.673600000000015 | RDKit |
