Back to Search
4-Amino-3-Nitrophenol
CAS: 610-81-1 | C6H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
610-81-1
Molecular Formula:
C6H6N2O3
Molecular Weight:
154.125 g/mol
Names and Synonyms:
4-Amino-3-Nitrophenol
NSC 400380
2-Amino-5-hydroxynitrobenzene
4-Hydroxy-2-nitroaniline
3-Nitro-4-aminophenol
2-Nitro-4-hydroxyaniline
4-Amino-3-nitrophenol
p-Hydroxy-o-nitroaniline
Phenol, 4-amino-3-nitro-
Identifiers:
SMILES:
Nc1ccc(O)cc1[N+](=O)[O-]
InChI:
InChI=1S/C6H6N2O3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H,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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.13 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CC(O)=CC=C1N | Legacy Database | |
| cas-inchi | InChI=1S/C6H6N2O3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H,7H2 | Legacy Database | |
| cas-inchi-key | InChIKey=IQXUIDYRTHQTET-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 147-149 °C | Legacy Database | |
| cas-name | 4-Amino-3-nitrophenol | Legacy Database | |
| LogP | 0.8825999999999998 | RDKit | |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 89.39 Ų | RDKit |
| Molar | Molar Refractivity | 39.17360000000001 | RDKit |
| Molecular | Molecular Weight | 154.125 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.037842052 g/mol | RDKit |
