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1-(4-Methyl-3-Nitrophenyl)Ethanone
CAS: 5333-27-7 | C9H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5333-27-7
Molecular Formula:
C9H9NO3
Molecular Mass:
179.17 g/mol
Names and Synonyms:
1-(4-Methyl-3-Nitrophenyl)Ethanone
Ethanone, 1-(4-methyl-3-nitrophenyl)-
Acetophenone, 4′-methyl-3′-nitro-
Acetophenone, 4-methyl-3-nitro-
1-(4-Methyl-3-nitrophenyl)ethanone
4′-Methyl-3′-nitroacetophenone
3′-Nitro-4′-methylacetophenone
NSC 617
1-(4-Methyl-3-nitrophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChI:
InChI=1S/C9H9NO3/c1-6-3-4-8(7(2)11)5-9(6)10(12)13/h3-5H,1-2H3
Key Properties
Melting Point
62 °C @ Solvent: Methanol
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 | 179.17 g/mol | CAS Common Chemistry |
| 179.17499999999995 g/mol | RDKit | |
| 179.058243148 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C(=C1)N(=O)=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3/c1-6-3-4-8(7(2)11)5-9(6)10(12)13/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YRBBMDOBWRUMEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 1-(4-Methyl-3-nitrophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.10582 | RDKit |
| Molar Refractivity | 47.83790000000002 | RDKit |
