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Molecule
2′-Hydroxy-3′-Nitroacetophenone
CAS: 28177-69-7 · C8H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28177-69-7
- Molecular Formula
- C8H7NO4
- Molecular Mass
- 181.15 g/mol
Identifiers
CAS Registry Number
28177-69-7
SMILES
CC(=O)c1cccc([N+](=O)[O-])c1O
InChI Key
XQZGSPSZLMKODN-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c1-5(10)6-3-2-4-7(8(6)11)9(12)13/h2-4,11H,1H3
Names and Synonyms
- 2′-Hydroxy-3′-Nitroacetophenone Systematic Name
- Ethanone, 1-(2-hydroxy-3-nitrophenyl)- Synonym
- Acetophenone, 2′-hydroxy-3′-nitro- Synonym
- 1-(2-Hydroxy-3-nitrophenyl)ethanone Synonym
- 3′-Nitro-2′-hydroxyacetophenone Synonym
- 2′-Hydroxy-3′-nitroacetophenone Synonym
- 2-Acetyl-6-nitrophenol Synonym
- NSC 111935 Synonym
- 1-(2-Hydroxy-3-nitrophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.15 g/mol | CAS Common Chemistry |
| 181.14699999999996 g/mol | RDKit | |
| 181.147 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=CC(=C1O)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO4/c1-5(10)6-3-2-4-7(8(6)11)9(12)13/h2-4,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XQZGSPSZLMKODN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98.5-99.5 °C | CAS Common Chemistry |
| Name | 2′-Hydroxy-3′-nitroacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| 75.6 Ų | chempirical lib | |
| LogP | 1.5029999999999997 | RDKit |
| 1.503 | RDKit | |
| Molar Refractivity | 44.76570000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 181.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 181.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO4.
