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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
Names and Synonyms:
1,4-Diethoxy-2-Nitrobenzene
Benzene, 1,4-diethoxy-2-nitro-
1,4-Diethoxy-2-nitrobenzene
2-Nitrohydroquinone diethyl ether
2,5-Diethoxynitrobenzene
NSC 81234
2,5-Diethoxy-1-nitrobenzene
Identifiers:
SMILES:
CCOc1ccc(OCC)c([N+](=O)[O-])c1
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
Key Properties
Melting Point
-49 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
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 | 211.22 g/mol | CAS Common Chemistry |
| 211.21699999999998 g/mol | RDKit | |
| 211.084457896 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 |
| LogP | 2.3922 | RDKit |
| Molar Refractivity | 55.434400000000025 | RDKit |
