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3-Nitroaniline
CAS: 99-09-2 | C6H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-09-2
Molecular Formula:
C6H6N2O2
Molecular Weight:
138.126 g/mol
Names and Synonyms:
3-Nitroaniline
Azobase MNA
m-Aminonitrobenze
NSC 9574
3-Nitrophenylamine
3-Aminonitrobenzene
meta-Nitroaniline
m-Nitroaminobenzene
m-Aminonitrobenzene
1-Amino-3-nitrobenzene
Nitranilin
m-Nitrophenylamine
Fast Orange R Salt
C.I. Azoic Diazo Component 7
3-Nitroaniline
Orange Base Irga I
m-Nitroaniline
Naphtoelan Orange R Base
MNA
Fast Orange Base R
Hiltonil Fast Orange R Base
Fast Orange MM Base
Fast Orange R Base
Fast Orange M Base
Diazo Fast Orange R
Devol Orange R
Daito Orange Base R
Amarthol Fast Orange R Base
C.I. 37030
3-Nitrobenzenamine
Aniline, m-nitro-
Benzenamine, 3-nitro-
Identifiers:
SMILES:
Nc1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)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
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 69.16 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.177 | RDKit |
| molecular_mass | 138.13 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Nitroaniline None | Legacy Database |
| cas-boiling-point | 306 °C None | Legacy Database |
| cas-canonical-smile | O=N(=O)C=1C=CC=C(N)C1 None | Legacy Database |
| cas-density | 0.9011 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=XJCVRTZCHMZPBD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 114 °C None | Legacy Database |
| cas-name | 3-Nitroaniline None | Legacy Database |
| wikipedia-name | 3-Nitroaniline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.50880000000001 | 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 |
