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1,1′-[1,2-Ethanediylbis(Oxy)]Bis[2-Nitrobenzene]
CAS: 51661-19-9 | C14H12N2O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
51661-19-9
Molecular Formula:
C14H12N2O6
Molecular Mass:
304.26 g/mol
Names and Synonyms:
1,1′-[1,2-Ethanediylbis(Oxy)]Bis[2-Nitrobenzene]
Benzene, 1,1′-[1,2-ethanediylbis(oxy)]bis[2-nitro-
Ethane, 1,2-bis(o-nitrophenoxy)-
1,1′-[1,2-Ethanediylbis(oxy)]bis[2-nitrobenzene]
Ethylene glycol bis(2-nitrophenyl) ether
1,2-Bis(2-nitrophenoxy)ethane
1,2-Bis(o-nitrophenoxy)ethane
1-Nitro-2-[2-(2-nitrophenoxy)ethoxy]benzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1OCCOc1ccccc1[N+](=O)[O-]
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
Key Properties
Melting Point
167-168 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.26 g/mol | CAS Common Chemistry |
| 304.25800000000004 g/mol | RDKit | |
| 304.06953610399995 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 |
| LogP | 2.9608000000000017 | RDKit |
| Molar Refractivity | 77.18280000000004 | RDKit |
