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Molecule
2-Benzoylpyridine
CAS: 91-02-1 · C12H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91-02-1
- Molecular Formula
- C12H9NO
- Molecular Mass
- 183.21 g/mol
Identifiers
CAS Registry Number
91-02-1
SMILES
O=C(c1ccccc1)c1ccccn1
InChI Key
GCSHUYKULREZSJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-9H
Names and Synonyms
- 2-Benzoylpyridine Synonym
- Methanone, phenyl-2-pyridinyl- Synonym
- Ketone, phenyl 2-pyridyl Synonym
- Phenyl-2-pyridinylmethanone Synonym
- 2-Benzoylpyridine Synonym
- Phenyl 2-pyridyl ketone Synonym
- 2-Pyridyl phenyl ketone Synonym
- NSC 20887 Synonym
- 2′-Benzoylpyridine Synonym
- 1-(Pyridin-2′-yl)-phenylmethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.21 g/mol | CAS Common Chemistry |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1458 g/cm3 @ 20 Torr | CAS Common Chemistry | |
| Boiling Point | 317 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=NC=CC=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=GCSHUYKULREZSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42 °C | CAS Common Chemistry |
| Name | 2-Benzoylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| 29.43 Ų | chempirical lib | |
| LogP | 2.3125999999999998 | RDKit |
| 2.3126 | RDKit | |
| Molar Refractivity | 54.11150000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.068413908 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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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 = 183.21 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NO.
