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Molecule
1-(4-Methyl-3-Nitrophenyl)Ethanone
CAS: 5333-27-7 · C9H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5333-27-7
- Molecular Formula
- C9H9NO3
- Molecular Mass
- 179.17 g/mol
Identifiers
CAS Registry Number
5333-27-7
SMILES
CC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChI Key
YRBBMDOBWRUMEZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO3/c1-6-3-4-8(7(2)11)5-9(6)10(12)13/h3-5H,1-2H3
Names and Synonyms
- 1-(4-Methyl-3-Nitrophenyl)Ethanone Synonym
- Ethanone, 1-(4-methyl-3-nitrophenyl)- Synonym
- Acetophenone, 4′-methyl-3′-nitro- Synonym
- Acetophenone, 4-methyl-3-nitro- Synonym
- 1-(4-Methyl-3-nitrophenyl)ethanone Synonym
- 4′-Methyl-3′-nitroacetophenone Synonym
- 3′-Nitro-4′-methylacetophenone Synonym
- NSC 617 Synonym
- 1-(4-Methyl-3-nitrophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.17 g/mol | CAS Common Chemistry |
| 179.17499999999995 g/mol | RDKit | |
| 179.175 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 |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 2.10582 | RDKit |
| 2.1058 | RDKit | |
| Molar Refractivity | 47.83790000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 179.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 179.17 g/mol. Edit any field — others recompute live.
Related
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