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2-Benzoylpyridine
CAS: 91-02-1 | C12H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91-02-1
Molecular Formula:
C12H9NO
Molecular Mass:
183.21 g/mol
Names and Synonyms:
2-Benzoylpyridine
Methanone, phenyl-2-pyridinyl-
Ketone, phenyl 2-pyridyl
Phenyl-2-pyridinylmethanone
2-Benzoylpyridine
Phenyl 2-pyridyl ketone
2-Pyridyl phenyl ketone
NSC 20887
2′-Benzoylpyridine
1-(Pyridin-2′-yl)-phenylmethanone
Identifiers:
SMILES:
O=C(c1ccccc1)c1ccccn1
InChI:
InChI=1S/C12H9NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-9H
Key Properties
Boiling Point
317 °C
CAS Common Chemistry
Melting Point
42 °C
CAS Common Chemistry
Density
1.15 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.21 g/mol | CAS Common Chemistry |
| 183.068413908 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1458 g/cm3 @ Press: 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 |
| LogP | 2.3125999999999998 | RDKit |
| Molar Refractivity | 54.11150000000002 | RDKit |
