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3′-Nitroacetophenone
CAS: 121-89-1 | C8H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121-89-1
Molecular Formula:
C8H7NO3
Molecular Mass:
165.15 g/mol
Names and Synonyms:
3′-Nitroacetophenone
Ethanone, 1-(3-nitrophenyl)-
Acetophenone, 3′-nitro-
1-(3-Nitrophenyl)ethanone
m-Nitroacetophenone
3′-Nitroacetophenone
Methyl 3-nitrophenyl ketone
(3-Nitrophenyl) methyl ketone
m-Acetylnitrobenzene
1-Acetyl-3-nitrobenzene
3-Acetylnitrobenzene
NSC 5511
1-(3-Nitrophenyl)-1-ethanone
3-Nitrophenylethanone
Ethanone, 1-[3-(nitromethyl)phenyl]-
Identifiers:
SMILES:
CC(=O)c1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3
Key Properties
Boiling Point
202 °C
CAS Common Chemistry
Melting Point
81 °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 | 165.15 g/mol | CAS Common Chemistry |
| 165.14799999999997 g/mol | RDKit | |
| 165.042593084 g/mol | RDKit | |
| Boiling Point | 202 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=CC(=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ARKIFHPFTHVKDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81 °C | CAS Common Chemistry |
| Name | 3′-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 | 1.7973999999999999 | RDKit |
| Molar Refractivity | 43.10090000000002 | RDKit |
