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Molecule
Ba 33215
CAS: 14548-46-0 · C12H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14548-46-0
- Molecular Formula
- C12H9NO
- Molecular Mass
- 183.21 g/mol
Identifiers
CAS Registry Number
14548-46-0
SMILES
O=C(c1ccccc1)c1ccncc1
InChI Key
SKFLCXNDKRUHTA-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9H
Names and Synonyms
- Ba 33215 Synonym
- 4-Benzoylpyridine Synonym
- NSC 9488 Synonym
- Methanone, phenyl-4-pyridinyl- Synonym
- Ketone, phenyl 4-pyridyl Synonym
- Phenyl-4-pyridinylmethanone Synonym
- 4-Pyridyl phenyl ketone Synonym
- 4-Benzoylpyridine Synonym
- Phenyl 4-pyridyl ketone Synonym
- γ-Benzoylpyridine Synonym
- Phenyl(4-pyridinyl)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.21 g/mol | CAS Common Chemistry |
| Boiling Point | 315 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CN=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=SKFLCXNDKRUHTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | 4-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
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 183.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NO.
