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Molecule
1-(2-Hydroxy-5-Nitrophenyl)Ethanone
CAS: 1450-76-6 · C8H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1450-76-6
- Molecular Formula
- C8H7NO4
- Molecular Mass
- 181.15 g/mol
Identifiers
CAS Registry Number
1450-76-6
SMILES
CC(=O)c1cc([N+](=O)[O-])ccc1O
InChI Key
LNCBPUWMGYOISS-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c1-5(10)7-4-6(9(12)13)2-3-8(7)11/h2-4,11H,1H3
Names and Synonyms
- 1-(2-Hydroxy-5-Nitrophenyl)Ethanone Systematic Name
- Ethanone, 1-(2-hydroxy-5-nitrophenyl)- Synonym
- Acetophenone, 2′-hydroxy-5′-nitro- Synonym
- 1-(2-Hydroxy-5-nitrophenyl)ethanone Synonym
- 2′-Hydroxy-5′-nitroacetophenone Synonym
- 5′-Nitro-2′-hydroxyacetophenone Synonym
- 2-Acetyl-4-nitrophenol Synonym
- NSC 64461 Synonym
- 1-(2-Hydroxy-5-nitrophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.15 g/mol | CAS Common Chemistry |
| 181.147 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)7-4-6(9(12)13)2-3-8(7)11/h2-4,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LNCBPUWMGYOISS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 11-12 °C | CAS Common Chemistry |
| Name | 1-(2-Hydroxy-5-nitrophenyl)ethanone | 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 | 1.5030000000000001 | 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...
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 = 181.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO4.
