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Molecule
2-(4-Pyridinyl)Benzaldehyde
CAS: 176526-00-4 · C12H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 176526-00-4
- Molecular Formula
- C12H9NO
- Molecular Mass
- 183.21 g/mol
Identifiers
CAS Registry Number
176526-00-4
SMILES
O=Cc1ccccc1-c1ccncc1
InChI Key
HPSCYFZOYJSYGZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO/c14-9-11-3-1-2-4-12(11)10-5-7-13-8-6-10/h1-9H
Names and Synonyms
- 2-(4-Pyridinyl)Benzaldehyde Synonym
- Benzaldehyde, 2-(4-pyridinyl)- Synonym
- 2-(4-Pyridinyl)benzaldehyde Synonym
- 2-(4-Pyridyl)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.21 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=CC1C=2C=CN=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO/c14-9-11-3-1-2-4-12(11)10-5-7-13-8-6-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=HPSCYFZOYJSYGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(4-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 |
| 29.43 Ų | chempirical lib | |
| LogP | 2.5611000000000006 | RDKit |
| 2.5611 | RDKit | |
| Molar Refractivity | 55.06050000000002 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NO.
