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2-Nitroaniline
CAS: 88-74-4 | C6H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-74-4
Molecular Formula:
C6H6N2O2
Molecular Weight:
138.126 g/mol
Names and Synonyms:
2-Nitroaniline
NSC 9796
o-Nitrobenzenamine
1-Nitro-2-aminobenzene
o-Aminonitrobenzene
2-Aminonitrobenzene
2-Nitrophenylamine
o-Nitrophenylamine
1-Amino-2-nitrobenzene
2-Nitroaniline
Orange Salt Irga II
Orange Salt Ciba II
Orange GRS Salt
Orange Base Irga II
Orange Base Ciba II
ONA
o-Nitroaniline
Natasol Fast Orange GR Salt
Hindasol Orange GR Salt
Hiltosal Fast Orange GR Salt
Hiltonil Fast Orange GR Base
Fast Orange Salt JR
Fast Orange O Salt
Fast Orange GR Base
Fast Orange Base JR
Fast Orange O Base
Devol Orange Salt B
Devol Orange B
Brentamine Fast Orange GR Salt
Brentamine Fast Orange GR Base
Azogene Fast Orange GR
Azofix Orange GR Salt
Azoene Fast Orange GR Salt
Azoene Fast Orange GR Base
2-Nitrobenzenamine
Aniline, o-nitro-
Benzenamine, 2-nitro-
Identifiers:
SMILES:
Nc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.13 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Nitroaniline None | Legacy Database |
| cas-boiling-point | 284 °C None | Legacy Database |
| cas-canonical-smile | O=N(=O)C=1C=CC=CC1N None | Legacy Database |
| cas-density | 0.9015 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=DPJCXCZTLWNFOH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 69-71 °C None | Legacy Database |
| cas-name | 2-Nitroaniline None | Legacy Database |
| wikipedia-name | 2-Nitroaniline None | Legacy Database |
| LogP | 1.177 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.126 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.042927432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 69.16 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.50880000000001 | RDKit |
