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Molecule
4-Nitroaniline
CAS: 100-01-6 · C6H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-01-6
- Molecular Formula
- C6H6N2O2
- Molecular Mass
- 138.13 g/mol
Identifiers
CAS Registry Number
100-01-6
SMILES
Nc1ccc([N+](=O)[O-])cc1
InChI Key
TYMLOMAKGOJONV-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
Names and Synonyms
- 4-Nitroaniline Systematic Name
- Benzenamine, 4-nitro- Synonym
- Aniline, p-nitro- Synonym
- 4-Nitrobenzenamine Synonym
- C.I. 37035 Synonym
- 1-Amino-4-nitrobenzene Synonym
- C.I. Azoic Diazo Component 37 Synonym
- C.I. Developer 17 Synonym
- Developer P Synonym
- Devol Red GG Synonym
- Fast Red P Base Synonym
- Fast Red 2G Base Synonym
- Fast Red Base 2J Synonym
- Fast Red Base GG Synonym
- Fast Red GG Base Synonym
- Fast Red MP Base Synonym
- Naphtoelan Red GG Base Synonym
- p-Nitraniline Synonym
- Nitrazol CF extra Synonym
- PNA Synonym
- Red 2G Base Synonym
- Shinnippon Fast Red GG Base Synonym
- 4-Nitroaniline Synonym
- p-Nitroaniline Synonym
- p-Aminonitrobenzene Synonym
- p-Nitrophenylamine Synonym
- Azoamine Red Zh Synonym
- 4-Aminonitrobenzene Synonym
- 4-Nitrophenylamine Synonym
- 4-Amino-1-nitrobenzene Synonym
- 4-Nitro-1-aminobenzene Synonym
- NSC 9797 Synonym
- p-Aminonitrobenze Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.13 g/mol | CAS Common Chemistry |
| 138.126 g/mol | RDKit | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.424 g/cm3 @ 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 |
| 64.32 Ų | chempirical lib | |
| LogP | 1.177 | RDKit |
| Molar Refractivity | 37.508800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 138.13 g/mol; density = 1.420 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O2.
