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Molecule
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
Identifiers
CAS Registry Number
121-89-1
SMILES
CC(=O)c1cccc([N+](=O)[O-])c1
InChI Key
ARKIFHPFTHVKDT-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3
Names and Synonyms
- 3′-Nitroacetophenone Synonym
- Ethanone, 1-(3-nitrophenyl)- Synonym
- Acetophenone, 3′-nitro- Synonym
- 1-(3-Nitrophenyl)ethanone Synonym
- m-Nitroacetophenone Synonym
- 3′-Nitroacetophenone Synonym
- Methyl 3-nitrophenyl ketone Synonym
- (3-Nitrophenyl) methyl ketone Synonym
- m-Acetylnitrobenzene Synonym
- 1-Acetyl-3-nitrobenzene Synonym
- 3-Acetylnitrobenzene Synonym
- NSC 5511 Synonym
- 1-(3-Nitrophenyl)-1-ethanone Synonym
- 3-Nitrophenylethanone Synonym
- Ethanone, 1-[3-(nitromethyl)phenyl]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.15 g/mol | CAS Common Chemistry |
| 165.14799999999997 g/mol | RDKit | |
| 165.148 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 |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 1.7973999999999999 | RDKit |
| 1.7974 | RDKit | |
| Molar Refractivity | 43.10090000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 165.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 165.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO3.
