Back to Search
4-(2-Pyridinyl)Benzaldehyde
CAS: 127406-56-8 | C12H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127406-56-8
Molecular Formula:
C12H9NO
Molecular Mass:
183.21 g/mol
Names and Synonyms:
4-(2-Pyridinyl)Benzaldehyde
Benzaldehyde, 4-(2-pyridinyl)-
4-(2-Pyridinyl)benzaldehyde
4-(2-Pyridyl)benzaldehyde
2-(p-Formylphenyl)pyridine
4-Pyridin-2-ylbenzaldehyde
2-(4′-Formylphenyl)pyridine
2-(4-Formylphenyl)pyridine
Identifiers:
SMILES:
O=Cc1ccc(-c2ccccn2)cc1
InChI:
InChI=1S/C12H9NO/c14-9-10-4-6-11(7-5-10)12-3-1-2-8-13-12/h1-9H
Key Properties
Melting Point
196-198 °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 | 183.21 g/mol | CAS Common Chemistry |
| 183.068413908 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC(=CC1)C2=NC=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO/c14-9-10-4-6-11(7-5-10)12-3-1-2-8-13-12/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=NMLYGLCBSFKJFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196-198 °C | CAS Common Chemistry |
| Name | 4-(2-Pyridinyl)benzaldehyde | 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 | 2.5611000000000006 | RDKit |
| Molar Refractivity | 55.06050000000002 | RDKit |
