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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 Mass:
138.13 g/mol
Names and Synonyms:
3-Nitroaniline
Benzenamine, 3-nitro-
Aniline, m-nitro-
3-Nitrobenzenamine
C.I. 37030
Amarthol Fast Orange R Base
Azobase MNA
Daito Orange Base R
Devol Orange R
Diazo Fast Orange R
Fast Orange M Base
Fast Orange R Base
Fast Orange MM Base
Hiltonil Fast Orange R Base
Fast Orange Base R
MNA
Naphtoelan Orange R Base
m-Nitroaniline
Orange Base Irga I
3-Nitroaniline
C.I. Azoic Diazo Component 7
Fast Orange R Salt
m-Nitrophenylamine
Nitranilin
1-Amino-3-nitrobenzene
m-Aminonitrobenzene
m-Nitroaminobenzene
meta-Nitroaniline
3-Aminonitrobenzene
3-Nitrophenylamine
NSC 9574
m-Aminonitrobenze
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
Key Properties
Boiling Point
306 °C
CAS Common Chemistry
Melting Point
114 °C
CAS Common Chemistry
Density
0.90 g/cm³
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 | 138.13 g/mol | CAS Common Chemistry |
| 138.126 g/mol | RDKit | |
| 138.042927432 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9011 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Nitroaniline | CAS Common Chemistry |
| Boiling Point | 306 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XJCVRTZCHMZPBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C | CAS Common Chemistry |
| Name | 3-Nitroaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| LogP | 1.177 | RDKit |
| Molar Refractivity | 37.50880000000001 | RDKit |
