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2-Amino-3-Nitrophenol
CAS: 603-85-0 | C6H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
603-85-0
Molecular Formula:
C6H6N2O3
Molecular Mass:
154.13 g/mol
Names and Synonyms:
2-Amino-3-Nitrophenol
Phenol, 2-amino-3-nitro-
2-Amino-3-nitrophenol
3-Nitro-2-aminophenol
2-Amino-3-hydroxynitrobenzene
2-Hydroxy-6-nitroaniline
Identifiers:
SMILES:
Nc1c(O)cccc1[N+](=O)[O-]
InChI:
InChI=1S/C6H6N2O3/c7-6-4(8(10)11)2-1-3-5(6)9/h1-3,9H,7H2
Key Properties
Melting Point
216.5 °C
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 | 154.13 g/mol | CAS Common Chemistry |
| 154.12499999999997 g/mol | RDKit | |
| 154.037842052 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=C(O)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O3/c7-6-4(8(10)11)2-1-3-5(6)9/h1-3,9H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KUCWUAFNGCMZDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216.5 °C | CAS Common Chemistry |
| Name | 2-Amino-3-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.39 Ų | RDKit |
| LogP | 0.8825999999999998 | RDKit |
| Molar Refractivity | 39.17360000000001 | RDKit |
