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Molecule
4-Ethoxy-2-Nitroaniline
CAS: 616-86-4 · C8H10N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 616-86-4
- Molecular Formula
- C8H10N2O3
- Molecular Mass
- 182.18 g/mol
Identifiers
CAS Registry Number
616-86-4
SMILES
CCOc1ccc(N)c([N+](=O)[O-])c1
InChI Key
ISFYBUAVOZFROB-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O3/c1-2-13-6-3-4-7(9)8(5-6)10(11)12/h3-5H,2,9H2,1H3
Names and Synonyms
- 4-Ethoxy-2-Nitroaniline Synonym
- Benzenamine, 4-ethoxy-2-nitro- Synonym
- p-Phenetidine, 2-nitro- Synonym
- 4-Ethoxy-2-nitrobenzenamine Synonym
- 4-Amino-3-nitrophenetole Synonym
- 4-Ethoxy-2-nitroaniline Synonym
- 2-Nitro-p-phenetidine Synonym
- NSC 1320 Synonym
- NSC 58160 Synonym
- (4-Ethoxy-2-nitrophenyl)amine Synonym
- 2-Nitro-4-ethoxyaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.18 g/mol | CAS Common Chemistry |
| 182.17899999999997 g/mol | RDKit | |
| 182.179 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 |
| 73.55 Ų | chempirical lib | |
| LogP | 1.5756999999999999 | RDKit |
| 1.5757 | RDKit | |
| Molar Refractivity | 48.67780000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 182.06914218 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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.
External Resources
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MW = 182.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O3.
