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Benzoic Acid, 4,5-Dimethoxy-2-Nitro-, Methyl Ester
CAS: 26791-93-5 | C10H11NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26791-93-5
Molecular Formula:
C10H11NO6
Molecular Mass:
241.20 g/mol
Names and Synonyms:
Benzoic Acid, 4,5-Dimethoxy-2-Nitro-, Methyl Ester
Benzoic acid, 4,5-dimethoxy-2-nitro-, methyl ester
Veratric acid, 6-nitro-, methyl ester
Methyl 3,4-dimethoxy-6-nitrobenzoate
Methyl 4,5-dimethoxy-2-nitrobenzoate
Methyl 6-nitro-3,4-dimethoxybenzoate
Methyl 6-nitroveratrate
2-Nitro-4,5-dimethoxybenzoic acid methyl ester
4,5-Dimethoxy-2-nitrobenzoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChI:
InChI=1S/C10H11NO6/c1-15-8-4-6(10(12)17-3)7(11(13)14)5-9(8)16-2/h4-5H,1-3H3
Key Properties
Melting Point
98-99 °C @ Solvent: Ethanol
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 | 241.20 g/mol | CAS Common Chemistry |
| 241.19899999999998 g/mol | RDKit | |
| 241.058637072 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(OC)=C(OC)C=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO6/c1-15-8-4-6(10(12)17-3)7(11(13)14)5-9(8)16-2/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SYYKLKHBZGFKOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98-99 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Benzoic acid, 4,5-dimethoxy-2-nitro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.9 Ų | RDKit |
| LogP | 1.3985999999999998 | RDKit |
| Molar Refractivity | 57.53990000000002 | RDKit |
