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Molecule
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
Identifiers
CAS Registry Number
1016-58-6
SMILES
COc1cc(CO)c([N+](=O)[O-])cc1OC
InChI Key
WBSCOJBVYHQOFB-UHFFFAOYSA-N
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
Names and Synonyms
- 4,5-Dimethoxy-2-Nitrobenzenemethanol Synonym
- Benzenemethanol, 4,5-dimethoxy-2-nitro- Synonym
- Veratryl alcohol, 6-nitro- Synonym
- 4,5-Dimethoxy-2-nitrobenzenemethanol Synonym
- 6-Nitroveratryl alcohol Synonym
- 2-Nitro-4,5-dimethoxybenzyl alcohol Synonym
- 4,5-Dimethoxy-2-nitrobenzyl alcohol Synonym
- 1-(Hydroxymethyl)-4,5-dimethoxy-2-nitrobenzene Synonym
- (4,5-Dimethoxy-2-nitrophenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.19 g/mol | CAS Common Chemistry |
| 213.189 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 |
| 76.99 Ų | chempirical lib | |
| LogP | 1.1042999999999998 | RDKit |
| 1.1043 | RDKit | |
| Molar Refractivity | 52.12320000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 213.063722452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 213.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO5.
