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Molecule
1,1′-[1,2-Ethanediylbis(Oxy)]Bis[2-Nitrobenzene]
CAS: 51661-19-9 · C14H12N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51661-19-9
- Molecular Formula
- C14H12N2O6
- Molecular Mass
- 304.26 g/mol
Identifiers
CAS Registry Number
51661-19-9
SMILES
O=[N+]([O-])c1ccccc1OCCOc1ccccc1[N+](=O)[O-]
InChI Key
DEHTVRKGDUCXRF-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N2O6/c17-15(18)11-5-1-3-7-13(11)21-9-10-22-14-8-4-2-6-12(14)16(19)20/h1-8H,9-10H2
Names and Synonyms
- 1,1′-[1,2-Ethanediylbis(Oxy)]Bis[2-Nitrobenzene] Systematic Name
- Benzene, 1,1′-[1,2-ethanediylbis(oxy)]bis[2-nitro- Synonym
- Ethane, 1,2-bis(o-nitrophenoxy)- Synonym
- 1,1′-[1,2-Ethanediylbis(oxy)]bis[2-nitrobenzene] Synonym
- Ethylene glycol bis(2-nitrophenyl) ether Synonym
- 1,2-Bis(2-nitrophenoxy)ethane Synonym
- 1,2-Bis(o-nitrophenoxy)ethane Synonym
- 1-Nitro-2-[2-(2-nitrophenoxy)ethoxy]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.26 g/mol | CAS Common Chemistry |
| 304.25800000000004 g/mol | RDKit | |
| 304.258 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1OCCOC=2C=CC=CC2N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N2O6/c17-15(18)11-5-1-3-7-13(11)21-9-10-22-14-8-4-2-6-12(14)16(19)20/h1-8H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DEHTVRKGDUCXRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167-168 °C | CAS Common Chemistry |
| Name | 1,1′-[1,2-Ethanediylbis(oxy)]bis[2-nitrobenzene] | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 104.74000000000001 Ų | RDKit |
| 104.74 Ų | RDKit | |
| 95.06 Ų | chempirical lib | |
| LogP | 2.9608000000000017 | RDKit |
| 2.9608 | RDKit | |
| Molar Refractivity | 77.18280000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 304.06953610399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 304.26 g/mol. Edit any field — others recompute live.
