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Molecule
Benzoic Acid, 4,5-Dimethoxy-2-Nitro-, Methyl Ester
CAS: 26791-93-5 · C10H11NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26791-93-5
- Molecular Formula
- C10H11NO6
- Molecular Mass
- 241.20 g/mol
Identifiers
CAS Registry Number
26791-93-5
SMILES
COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChI Key
SYYKLKHBZGFKOC-UHFFFAOYSA-N
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
Names and Synonyms
- Benzoic Acid, 4,5-Dimethoxy-2-Nitro-, Methyl Ester Synonym
- Benzoic acid, 4,5-dimethoxy-2-nitro-, methyl ester Synonym
- Veratric acid, 6-nitro-, methyl ester Synonym
- Methyl 3,4-dimethoxy-6-nitrobenzoate Synonym
- Methyl 4,5-dimethoxy-2-nitrobenzoate Synonym
- Methyl 6-nitro-3,4-dimethoxybenzoate Synonym
- Methyl 6-nitroveratrate Synonym
- 2-Nitro-4,5-dimethoxybenzoic acid methyl ester Synonym
- 4,5-Dimethoxy-2-nitrobenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.20 g/mol | CAS Common Chemistry |
| 241.19899999999998 g/mol | RDKit | |
| 241.199 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 |
| 83.06 Ų | chempirical lib | |
| LogP | 1.3985999999999998 | RDKit |
| 1.3986 | RDKit | |
| Molar Refractivity | 57.53990000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 241.058637072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
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MW = 241.20 g/mol. Edit any field — others recompute live.
