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Molecule
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
Identifiers
CAS Registry Number
577-59-3
SMILES
CC(=O)c1ccccc1[N+](=O)[O-]
InChI Key
SUGXZLKUDLDTKX-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3
Names and Synonyms
- 2′-Nitroacetophenone Systematic Name
- Ethanone, 1-(2-nitrophenyl)- Synonym
- Acetophenone, 2′-nitro- Synonym
- 1-(2-Nitrophenyl)ethanone Synonym
- 2′-Nitroacetophenone Synonym
- o-Nitroacetophenone Synonym
- Methyl 2-nitrophenyl ketone Synonym
- 2-Acetylnitrobenzene Synonym
- NSC 3641 Synonym
- 1-Acetyl-2-nitrobenzene Synonym
- Methyl o-nitrophenyl ketone Synonym
- 2-Nitrophenylmethylketone Synonym
- 1-(2-Nitrophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.15 g/mol | CAS Common Chemistry |
| 165.14799999999994 g/mol | RDKit | |
| 165.148 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.238 g/cm3 @ 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 |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 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 |
|---|
200 ppm
180
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| 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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Quick conversion
MW = 165.15 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO3.
