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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 Mass:
138.13 g/mol
Names and Synonyms:
4-Nitroaniline
Benzenamine, 4-nitro-
Aniline, p-nitro-
4-Nitrobenzenamine
C.I. 37035
1-Amino-4-nitrobenzene
C.I. Azoic Diazo Component 37
C.I. Developer 17
Developer P
Devol Red GG
Fast Red P Base
Fast Red 2G Base
Fast Red Base 2J
Fast Red Base GG
Fast Red GG Base
Fast Red MP Base
Naphtoelan Red GG Base
p-Nitraniline
Nitrazol CF extra
PNA
Red 2G Base
Shinnippon Fast Red GG Base
4-Nitroaniline
p-Nitroaniline
p-Aminonitrobenzene
p-Nitrophenylamine
Azoamine Red Zh
4-Aminonitrobenzene
4-Nitrophenylamine
4-Amino-1-nitrobenzene
4-Nitro-1-aminobenzene
NSC 9797
p-Aminonitrobenze
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
Key Properties
Boiling Point
332 °C
CAS Common Chemistry
Melting Point
146 °C
CAS Common Chemistry
Density
1.42 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 | 1.42 g/cm³ | CAS Common Chemistry |
| 1.424 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Nitroaniline | CAS Common Chemistry |
| Boiling Point | 332 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TYMLOMAKGOJONV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | 4-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 | 37.508800000000015 | RDKit |
