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4-Hydroxy-3-Nitroacetophenone
CAS: 6322-56-1 | C8H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6322-56-1
Molecular Formula:
C8H7NO4
Molecular Mass:
181.15 g/mol
Names and Synonyms:
4-Hydroxy-3-Nitroacetophenone
Ethanone, 1-(4-hydroxy-3-nitrophenyl)-
Acetophenone, 4′-hydroxy-3′-nitro-
1-(4-Hydroxy-3-nitrophenyl)ethanone
3′-Nitro-4′-hydroxyacetophenone
4′-Hydroxy-3′-nitroacetophenone
2-Nitro-4-acetylphenol
4-Acetyl-2-nitrophenol
4-Hydroxy-3-nitroacetophenone
NSC 32113
(4-Hydroxy-3-nitrophenyl)ethan-1-one
1-(4-Hydroxy-3-nitrophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(O)c([N+](=O)[O-])c1
InChI:
InChI=1S/C8H7NO4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3
Key Properties
Melting Point
135 °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 |
| 181.14699999999996 g/mol | RDKit | |
| 181.037507704 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(O)C(=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MMNKVWGVSHRIJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135 °C | CAS Common Chemistry |
| Name | 4-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 |
| LogP | 1.503 | RDKit |
| Molar Refractivity | 44.76570000000002 | RDKit |
