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2′-Nitroacetophenone
CAS: 577-59-3 | C8H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
577-59-3
Molecular Formula:
C8H7NO3
Molecular Mass:
165.15 g/mol
Names and Synonyms:
2′-Nitroacetophenone
Ethanone, 1-(2-nitrophenyl)-
Acetophenone, 2′-nitro-
1-(2-Nitrophenyl)ethanone
2′-Nitroacetophenone
o-Nitroacetophenone
Methyl 2-nitrophenyl ketone
2-Acetylnitrobenzene
NSC 3641
1-Acetyl-2-nitrobenzene
Methyl o-nitrophenyl ketone
2-Nitrophenylmethylketone
1-(2-Nitrophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C8H7NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3
Key Properties
Boiling Point
178 °C
CAS Common Chemistry
Melting Point
28.5 °C
CAS Common Chemistry
Density
1.24 g/cm³
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 | 165.15 g/mol | CAS Common Chemistry |
| 165.14799999999994 g/mol | RDKit | |
| 165.042593084 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.238 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 178 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SUGXZLKUDLDTKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28.5 °C | CAS Common Chemistry |
| Name | 2′-Nitroacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| LogP | 1.7974 | RDKit |
| Molar Refractivity | 43.10090000000002 | RDKit |
