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4-Nitroaniline
CAS: 100-01-6 | C6H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-01-6
Molecular Formula:
C6H6N2O2
Molecular Weight:
138.126 g/mol
Names and Synonyms:
4-Nitroaniline
4-Nitro-1-aminobenzene
4-Amino-1-nitrobenzene
4-Aminonitrobenzene
Naphtoelan Red GG Base
Fast Red MP Base
1-Amino-4-nitrobenzene
4-Nitrobenzenamine
Benzenamine, 4-nitro-
p-Aminonitrobenze
4-Nitrophenylamine
Azoamine Red Zh
p-Nitrophenylamine
p-Aminonitrobenzene
Shinnippon Fast Red GG Base
Red 2G Base
PNA
Fast Red GG Base
Fast Red Base GG
Developer P
4-Nitroaniline
p-Nitraniline
Fast Red Base 2J
Fast Red P Base
Devol Red GG
Aniline, p-nitro-
NSC 9797
p-Nitroaniline
Nitrazol CF extra
Fast Red 2G Base
C.I. Developer 17
C.I. Azoic Diazo Component 37
C.I. 37035
Identifiers:
SMILES:
Nc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)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 | 1.42 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Nitroaniline None | Legacy Database |
| cas-boiling-point | 332 °C None | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CC=C(N)C=C1 None | Legacy Database |
| cas-density | 1.424 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=TYMLOMAKGOJONV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 146 °C None | Legacy Database |
| cas-name | 4-Nitroaniline None | Legacy Database |
| wikipedia-name | 4-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 | 37.508800000000015 | RDKit |
