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2-Pyridyl Ketone
CAS: 19437-26-4 | C11H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19437-26-4
Molecular Formula:
C11H8N2O
Molecular Mass:
184.20 g/mol
Names and Synonyms:
2-Pyridyl Ketone
Methanone, di-2-pyridinyl-
2-Pyridyl ketone
Di-2-pyridinylmethanone
Di-2-pyridyl ketone
2,2′-Dipyridyl ketone
Bis(2-pyridyl) ketone
Di(pyridin-2-yl) ketone
Bis(pyridin-2-yl) ketone
2,2′-Bis(pyridyl)ketone
NSC 174057
Bis(pyridin-2-yl)methanone
2,2′-Bipyridyl ketone
Di(pyridine-2-yl)methanone
2-(Pyridine-2-carbonyl)pyridine
Identifiers:
SMILES:
O=C(c1ccccn1)c1ccccn1
InChI:
InChI=1S/C11H8N2O/c14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10/h1-8H
Key Properties
Boiling Point
115-125 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
52-53 °C
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 | 184.20 g/mol | CAS Common Chemistry |
| 184.198 g/mol | RDKit | |
| 184.063662876 g/mol | RDKit | |
| Boiling Point | 115-125 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=NC=CC=C1)C2=NC=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8N2O/c14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=QPOWUYJWCJRLEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52-53 °C | CAS Common Chemistry |
| Name | 2-Pyridyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.85 Ų | RDKit |
| LogP | 1.7075999999999998 | RDKit |
| Molar Refractivity | 51.90650000000002 | RDKit |
