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4-Ethoxy-2-Nitroaniline
CAS: 616-86-4 | C8H10N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
616-86-4
Molecular Formula:
C8H10N2O3
Molecular Mass:
182.18 g/mol
Names and Synonyms:
4-Ethoxy-2-Nitroaniline
Benzenamine, 4-ethoxy-2-nitro-
p-Phenetidine, 2-nitro-
4-Ethoxy-2-nitrobenzenamine
4-Amino-3-nitrophenetole
4-Ethoxy-2-nitroaniline
2-Nitro-p-phenetidine
NSC 1320
NSC 58160
(4-Ethoxy-2-nitrophenyl)amine
2-Nitro-4-ethoxyaniline
Identifiers:
SMILES:
CCOc1ccc(N)c([N+](=O)[O-])c1
InChI:
InChI=1S/C8H10N2O3/c1-2-13-6-3-4-7(9)8(5-6)10(11)12/h3-5H,2,9H2,1H3
Key Properties
Melting Point
109-110 °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 | 182.18 g/mol | CAS Common Chemistry |
| 182.17899999999997 g/mol | RDKit | |
| 182.06914218 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(OCC)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O3/c1-2-13-6-3-4-7(9)8(5-6)10(11)12/h3-5H,2,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ISFYBUAVOZFROB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C | CAS Common Chemistry |
| Name | 4-Ethoxy-2-nitroaniline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.39 Ų | RDKit |
| LogP | 1.5756999999999999 | RDKit |
| Molar Refractivity | 48.67780000000001 | RDKit |
