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Molecule
1,4-Diethoxy-2-Nitrobenzene
CAS: 119-23-3 · C10H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 119-23-3
- Molecular Formula
- C10H13NO4
- Molecular Mass
- 211.22 g/mol
Identifiers
CAS Registry Number
119-23-3
SMILES
CCOc1ccc(OCC)c([N+](=O)[O-])c1
InChI Key
AUCRWWWSFGZHBK-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO4/c1-3-14-8-5-6-10(15-4-2)9(7-8)11(12)13/h5-7H,3-4H2,1-2H3
Names and Synonyms
- 1,4-Diethoxy-2-Nitrobenzene Systematic Name
- Benzene, 1,4-diethoxy-2-nitro- Synonym
- 1,4-Diethoxy-2-nitrobenzene Synonym
- 2-Nitrohydroquinone diethyl ether Synonym
- 2,5-Diethoxynitrobenzene Synonym
- NSC 81234 Synonym
- 2,5-Diethoxy-1-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.22 g/mol | CAS Common Chemistry |
| 211.21699999999998 g/mol | RDKit | |
| 211.217 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(OCC)=CC=C1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO4/c1-3-14-8-5-6-10(15-4-2)9(7-8)11(12)13/h5-7H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AUCRWWWSFGZHBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -49 °C | CAS Common Chemistry |
| Name | 1,4-Diethoxy-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.599999999999994 Ų | RDKit |
| 61.6 Ų | RDKit | |
| 56.76 Ų | chempirical lib | |
| LogP | 2.3922 | RDKit |
| Molar Refractivity | 55.434400000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 211.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 211.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO4.
