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Molecule
Methyl 2-Hydroxy-3,5-Dinitrobenzoate
CAS: 22633-33-6 · C8H6N2O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22633-33-6
- Molecular Formula
- C8H6N2O7
- Molecular Mass
- 242.14 g/mol
Identifiers
CAS Registry Number
22633-33-6
SMILES
COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChI Key
UMELTKSLWXJXNZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O7/c1-17-8(12)5-2-4(9(13)14)3-6(7(5)11)10(15)16/h2-3,11H,1H3
Names and Synonyms
- Methyl 2-Hydroxy-3,5-Dinitrobenzoate Synonym
- Benzoic acid, 2-hydroxy-3,5-dinitro-, methyl ester Synonym
- Salicylic acid, 3,5-dinitro-, methyl ester Synonym
- Methyl 2-hydroxy-3,5-dinitrobenzoate Synonym
- Methyl 3,5-dinitrosalicylate Synonym
- NSC 203306 Synonym
- 2-Hydroxy-3,5-dinitro-benzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.14 g/mol | CAS Common Chemistry |
| 242.143 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=C(C=C(C1O)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O7/c1-17-8(12)5-2-4(9(13)14)3-6(7(5)11)10(15)16/h2-3,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UMELTKSLWXJXNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-128 °C | CAS Common Chemistry |
| Name | Methyl 2-hydroxy-3,5-dinitrobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 132.81 Ų | RDKit |
| 123.13 Ų | chempirical lib | |
| LogP | 0.9951999999999996 | RDKit |
| 0.9952 | RDKit | |
| Molar Refractivity | 52.75510000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 242.017500532 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
140
120
100
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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.
External Resources
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MW = 242.14 g/mol. Edit any field — others recompute live.
