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Molecule
2-Amino-4-Nitrophenol
CAS: 99-57-0 · C6H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-57-0
- Molecular Formula
- C6H6N2O3
- Molecular Mass
- 154.13 g/mol
Identifiers
CAS Registry Number
99-57-0
SMILES
Nc1cc([N+](=O)[O-])ccc1O
InChI Key
VLZVIIYRNMWPSN-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2
Names and Synonyms
- 2-Amino-4-Nitrophenol Systematic Name
- Phenol, 2-amino-4-nitro- Synonym
- 2-Amino-4-nitrophenol Synonym
- C.I. 76530 Synonym
- p-Nitro-o-aminophenol Synonym
- 4-Nitro-2-aminophenol Synonym
- 2-Hydroxy-5-nitroaniline Synonym
- 4-Nitro-2-amino-1-hydroxybenzene Synonym
- 1-Amino-2-hydroxy-5-nitrobenzene Synonym
- 1-Hydroxy-2-amino-4-nitrobenzene Synonym
- 5-Nitro-2-hydroxyaniline Synonym
- NSC 4664 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=C(O)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VLZVIIYRNMWPSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-147 °C | CAS Common Chemistry |
| Name | 2-Amino-4-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 | 39.173600000000015 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...
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200 ppm
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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.
