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2-Ethyl-5-Nitrobenzenamine
CAS: 20191-74-6 | C8H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20191-74-6
Molecular Formula:
C8H10N2O2
Molecular Mass:
166.18 g/mol
Names and Synonyms:
2-Ethyl-5-Nitrobenzenamine
Benzenamine, 2-ethyl-5-nitro-
Aniline, 2-ethyl-5-nitro-
2-Ethyl-5-nitrobenzenamine
4-Nitro-2-amino-1-ethylbenzene
2-Ethyl-5-nitroaniline
Identifiers:
SMILES:
CCc1ccc([N+](=O)[O-])cc1N
InChI:
InChI=1S/C8H10N2O2/c1-2-6-3-4-7(10(11)12)5-8(6)9/h3-5H,2,9H2,1H3
Key Properties
Melting Point
60.5-61.5 °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 | 166.18 g/mol | CAS Common Chemistry |
| 166.17999999999998 g/mol | RDKit | |
| 166.07422756 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C(N)=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O2/c1-2-6-3-4-7(10(11)12)5-8(6)9/h3-5H,2,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MMZWMCKTKJKIMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60.5-61.5 °C | CAS Common Chemistry |
| Name | 2-Ethyl-5-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| LogP | 1.7393999999999998 | RDKit |
| Molar Refractivity | 46.886800000000015 | RDKit |
