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Molecule
P-Nitroacetophenone
CAS: 100-19-6 · C8H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100-19-6
- Molecular Formula
- C8H7NO3
- Molecular Mass
- 165.15 g/mol
Identifiers
CAS Registry Number
100-19-6
SMILES
CC(=O)c1ccc([N+](=O)[O-])cc1
InChI Key
YQYGPGKTNQNXMH-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3
Names and Synonyms
- P-Nitroacetophenone Common Name
- Ethanone, 1-(4-nitrophenyl)- Synonym
- Acetophenone, 4′-nitro- Synonym
- Acetophenone, p-nitro- Synonym
- 1-(4-Nitrophenyl)ethanone Synonym
- p-Nitrophenyl methyl ketone Synonym
- p-Nitroacetophenone Synonym
- 4′-Nitroacetophenone Synonym
- p-Acetylnitrobenzene Synonym
- Methyl p-nitrophenyl ketone Synonym
- 4-Acetylnitrobenzene Synonym
- 1-Acetyl-4-nitrobenzene Synonym
- Methyl 4-nitrophenyl ketone Synonym
- 4-Nitrophenyl methyl ketone Synonym
- NSC 41590 Synonym
- 1-(4-Nitrophenyl)ethan-1-one Synonym
- 4-Acetyl-1-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.15 g/mol | CAS Common Chemistry |
| 165.148 g/mol | RDKit | |
| Boiling Point | 165 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YQYGPGKTNQNXMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81.8 °C | CAS Common Chemistry |
| Name | p-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
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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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MW = 165.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO3.
