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Molecule
1,2-Benzenedicarboxylic Acid, 3-Nitro-, 1,2-Dimethyl Ester
CAS: 13365-26-9 · C10H9NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13365-26-9
- Molecular Formula
- C10H9NO6
- Molecular Mass
- 239.18 g/mol
Identifiers
CAS Registry Number
13365-26-9
SMILES
COC(=O)c1cccc([N+](=O)[O-])c1C(=O)OC
InChI Key
MLQMIKSBTAZNBK-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO6/c1-16-9(12)6-4-3-5-7(11(14)15)8(6)10(13)17-2/h3-5H,1-2H3
Names and Synonyms
- 1,2-Benzenedicarboxylic Acid, 3-Nitro-, 1,2-Dimethyl Ester Synonym
- 1,2-Benzenedicarboxylic acid, 3-nitro-, 1,2-dimethyl ester Synonym
- Phthalic acid, 3-nitro-, dimethyl ester Synonym
- 1,2-Benzenedicarboxylic acid, 3-nitro-, dimethyl ester Synonym
- Dimethyl 3-nitrophthalate Synonym
- Methyl 2-(methoxycarbonyl)-3-nitrobenzoate Synonym
- NSC 68806 Synonym
- 1,2-Dimethyl 3-nitrobenzene-1,2-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.18 g/mol | CAS Common Chemistry |
| 239.18299999999994 g/mol | RDKit | |
| 239.183 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=CC(=C1C(=O)OC)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO6/c1-16-9(12)6-4-3-5-7(11(14)15)8(6)10(13)17-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MLQMIKSBTAZNBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-69 °C | CAS Common Chemistry |
| Name | 1,2-Benzenedicarboxylic acid, 3-nitro-, 1,2-dimethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.74 Ų | RDKit |
| 90.9 Ų | chempirical lib | |
| LogP | 1.168 | RDKit |
| Molar Refractivity | 55.77540000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 239.042987008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
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| 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 = 239.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO6.
