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Molecule
4-Amino-3-Nitrophenol
CAS: 610-81-1 · C6H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 610-81-1
- Molecular Formula
- C6H6N2O3
- Molecular Mass
- 154.13 g/mol
Identifiers
CAS Registry Number
610-81-1
SMILES
Nc1ccc(O)cc1[N+](=O)[O-]
InChI Key
IQXUIDYRTHQTET-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H,7H2
Names and Synonyms
- 4-Amino-3-Nitrophenol Systematic Name
- Phenol, 4-amino-3-nitro- Synonym
- p-Hydroxy-o-nitroaniline Synonym
- 4-Amino-3-nitrophenol Synonym
- 2-Nitro-4-hydroxyaniline Synonym
- 3-Nitro-4-aminophenol Synonym
- 4-Hydroxy-2-nitroaniline Synonym
- 2-Amino-5-hydroxynitrobenzene Synonym
- NSC 400380 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.13 g/mol | CAS Common Chemistry |
| 154.125 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(O)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IQXUIDYRTHQTET-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147-149 °C | CAS Common Chemistry |
| Name | 4-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 |
| 84.55 Ų | chempirical lib | |
| LogP | 0.8825999999999998 | RDKit |
| 0.8826 | RDKit | |
| Molar Refractivity | 39.17360000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 154.037842052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 154.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O3.
