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Molecule
1,4-Benzenedicarboxylic Acid, 2-Nitro-, 1,4-Dimethyl Ester
CAS: 5292-45-5 · C10H9NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5292-45-5
- Molecular Formula
- C10H9NO6
- Molecular Mass
- 239.18 g/mol
Identifiers
CAS Registry Number
5292-45-5
SMILES
COC(=O)c1ccc(C(=O)OC)c([N+](=O)[O-])c1
InChI Key
PAYWCKGMOYQZAW-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO6/c1-16-9(12)6-3-4-7(10(13)17-2)8(5-6)11(14)15/h3-5H,1-2H3
Names and Synonyms
- 1,4-Benzenedicarboxylic Acid, 2-Nitro-, 1,4-Dimethyl Ester Synonym
- 1,4-Benzenedicarboxylic acid, 2-nitro-, 1,4-dimethyl ester Synonym
- Terephthalic acid, nitro-, dimethyl ester Synonym
- 1,4-Benzenedicarboxylic acid, 2-nitro-, dimethyl ester Synonym
- Dimethyl nitroterephthalate Synonym
- Dimethyl 2-nitroterephthalate Synonym
- Dimethyl 2-nitro-1,4-benzenedicarboxylate Synonym
- Dimethyl o-nitroterephthalate Synonym
- NSC 5056 Synonym
- 1,4-Dimethyl 2-nitrobenzene-1,4-dicarboxylate Synonym
- 1-Nitrobenzene-2,5-dicarboxylic acid dimethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.18 g/mol | CAS Common Chemistry |
| 239.18299999999996 g/mol | RDKit | |
| 239.183 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C(=O)OC)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO6/c1-16-9(12)6-3-4-7(10(13)17-2)8(5-6)11(14)15/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PAYWCKGMOYQZAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142 °C | CAS Common Chemistry |
| Name | 1,4-Benzenedicarboxylic acid, 2-nitro-, 1,4-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 | 95.74000000000001 Ų | RDKit |
| 95.74 Ų | RDKit | |
| 90.9 Ų | chempirical lib | |
| LogP | 1.168 | RDKit |
| Molar Refractivity | 55.77540000000001 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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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 239.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO6.
