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4-(2,5-Diethoxy-4-Nitrophenyl)Morpholine
CAS: 86-16-8 | C14H20N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86-16-8
Molecular Formula:
C14H20N2O5
Molecular Mass:
296.32 g/mol
Names and Synonyms:
4-(2,5-Diethoxy-4-Nitrophenyl)Morpholine
Morpholine, 4-(2,5-diethoxy-4-nitrophenyl)-
4-(2,5-Diethoxy-4-nitrophenyl)morpholine
Identifiers:
SMILES:
CCOc1cc([N+](=O)[O-])c(OCC)cc1N1CCOCC1
InChI:
InChI=1S/C14H20N2O5/c1-3-20-13-10-12(16(17)18)14(21-4-2)9-11(13)15-5-7-19-8-6-15/h9-10H,3-8H2,1-2H3
Key Properties
Melting Point
139-139.5 °C @ Solvent: Ethanol
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 | 296.32 g/mol | CAS Common Chemistry |
| 296.32300000000004 g/mol | RDKit | |
| 296.13722174 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(OCC)=C(C=C1OCC)N2CCOCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N2O5/c1-3-20-13-10-12(16(17)18)14(21-4-2)9-11(13)15-5-7-19-8-6-15/h9-10H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KNHGNICBXADRMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-139.5 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-(2,5-Diethoxy-4-nitrophenyl)morpholine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.07000000000001 Ų | RDKit |
| LogP | 2.2287999999999997 | RDKit |
| Molar Refractivity | 78.46640000000005 | RDKit |
