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4,5-Dimethoxy-2-Nitrobenzenemethanol
CAS: 1016-58-6 | C9H11NO5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1016-58-6
Molecular Formula:
C9H11NO5
Molecular Mass:
213.19 g/mol
Names and Synonyms:
4,5-Dimethoxy-2-Nitrobenzenemethanol
Benzenemethanol, 4,5-dimethoxy-2-nitro-
Veratryl alcohol, 6-nitro-
4,5-Dimethoxy-2-nitrobenzenemethanol
6-Nitroveratryl alcohol
2-Nitro-4,5-dimethoxybenzyl alcohol
4,5-Dimethoxy-2-nitrobenzyl alcohol
1-(Hydroxymethyl)-4,5-dimethoxy-2-nitrobenzene
(4,5-Dimethoxy-2-nitrophenyl)methanol
Identifiers:
SMILES:
COc1cc(CO)c([N+](=O)[O-])cc1OC
InChI:
InChI=1S/C9H11NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-4,11H,5H2,1-2H3
Key Properties
Melting Point
145-146 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 213.19 g/mol | CAS Common Chemistry |
| 213.189 g/mol | RDKit | |
| 213.063722452 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(OC)=C(OC)C=C1CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-4,11H,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WBSCOJBVYHQOFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-146 °C | CAS Common Chemistry |
| Name | 4,5-Dimethoxy-2-nitrobenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.83 Ų | RDKit |
| LogP | 1.1042999999999998 | RDKit |
| Molar Refractivity | 52.12320000000003 | RDKit |
