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1-(2-Hydroxy-5-Nitrophenyl)Ethanone
CAS: 1450-76-6 | C8H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1450-76-6
Molecular Formula:
C8H7NO4
Molecular Mass:
181.15 g/mol
Names and Synonyms:
1-(2-Hydroxy-5-Nitrophenyl)Ethanone
Ethanone, 1-(2-hydroxy-5-nitrophenyl)-
Acetophenone, 2′-hydroxy-5′-nitro-
1-(2-Hydroxy-5-nitrophenyl)ethanone
2′-Hydroxy-5′-nitroacetophenone
5′-Nitro-2′-hydroxyacetophenone
2-Acetyl-4-nitrophenol
NSC 64461
1-(2-Hydroxy-5-nitrophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cc([N+](=O)[O-])ccc1O
InChI:
InChI=1S/C8H7NO4/c1-5(10)7-4-6(9(12)13)2-3-8(7)11/h2-4,11H,1H3
Key Properties
Melting Point
11-12 °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 | 181.15 g/mol | CAS Common Chemistry |
| 181.147 g/mol | RDKit | |
| 181.037507704 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 |
| LogP | 1.5030000000000001 | RDKit |
| Molar Refractivity | 44.76570000000002 | RDKit |
