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Molecule
3-Acetylpyridine
CAS: 350-03-8 · C7H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 350-03-8
- Molecular Formula
- C7H7NO
- Molecular Mass
- 121.14 g/mol
Identifiers
CAS Registry Number
350-03-8
SMILES
CC(=O)c1cccnc1
InChI Key
WEGYGNROSJDEIW-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3
Names and Synonyms
- 3-Acetylpyridine Synonym
- Ethanone, 1-(3-pyridinyl)- Synonym
- Ketone, methyl 3-pyridyl Synonym
- 1-(3-Pyridinyl)ethanone Synonym
- β-Acetylpyridine Synonym
- 3-Acetylpyridine Synonym
- Methyl β-pyridyl ketone Synonym
- Methyl 3-pyridyl ketone Synonym
- 3-Acetopyridine Synonym
- 3-Pyridyl methyl ketone Synonym
- 3-Pyridinyl methyl ketone Synonym
- NSC 761 Synonym
- 1-(Pyridin-3-yl)ethan-1-one Synonym
- 1-(Pyridn-3-yl)ethanone Synonym
- Methyl pyridin-3-yl ketone Synonym
- 1-(3-Pyridyl)ethanone Synonym
- 3-Pyridylethanone 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 | |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=NC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WEGYGNROSJDEIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 13.5 °C | CAS Common Chemistry |
| Name | 3-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
8
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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 = 121.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO.
