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Molecule
2-Acetylpyridine
CAS: 1122-62-9 · C7H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1122-62-9
- Molecular Formula
- C7H7NO
- Molecular Mass
- 121.14 g/mol
Identifiers
CAS Registry Number
1122-62-9
SMILES
CC(=O)c1ccccn1
InChI Key
AJKVQEKCUACUMD-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
Names and Synonyms
- 2-Acetylpyridine Synonym
- Ethanone, 1-(2-pyridinyl)- Synonym
- Ketone, methyl 2-pyridyl Synonym
- 1-(2-Pyridinyl)ethanone Synonym
- 2-Acetylpyridine Synonym
- 2-Pyridyl methyl ketone Synonym
- Methyl 2-pyridyl ketone Synonym
- Methyl 2-pyridinyl ketone Synonym
- α-Acetylpyridine Synonym
- NSC 15043 Synonym
- Pyridin-2-yl methyl ketone Synonym
- 1-(2-Pyridyl)-1-ethanone Synonym
- 1-(Pyridin-2-yl)ethan-1-one Synonym
- 1-(2-Pyridyl)ethanone Synonym
- 1-(Pyridn-2-yl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.14 g/mol | CAS Common Chemistry |
| 121.13899999999997 g/mol | RDKit | |
| 121.139 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Acetylpyridine | CAS Common Chemistry |
| Boiling Point | 192 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=NC=CC=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AJKVQEKCUACUMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-84 °C | CAS Common Chemistry |
| Name | 2-Acetylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| 29.43 Ų | chempirical lib | |
| LogP | 1.2842 | RDKit |
| Molar Refractivity | 34.2415 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 121.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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40
20
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 = 121.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO.
