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Molecule
Pyridine-4-Carbaldehyde
CAS: 872-85-5 · C6H5NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 872-85-5
- Molecular Formula
- C6H5NO
- Molecular Mass
- 107.11 g/mol
Identifiers
CAS Registry Number
872-85-5
SMILES
O=Cc1ccncc1
InChI Key
BGUWFUQJCDRPTL-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H
Names and Synonyms
- Pyridine-4-Carbaldehyde Common Name
- 4-Pyridinecarboxaldehyde Synonym
- Isonicotinaldehyde Synonym
- 4-Pyridinealdehyde Synonym
- p-Pyridinealdehyde Synonym
- 4-Formylpyridine Synonym
- Pyridine-4-carbaldehyde Synonym
- Isonicotinic aldehyde Synonym
- γ-Formylpyridine Synonym
- Pyridin-4-al Synonym
- Pyridin-4-ylcarboxaldehyde Synonym
- p-Formylpyridine Synonym
- NSC 8953 Synonym
- Pyridin-4-carboxaldehyde Synonym
- 4-Pyridylcarboxyaldehyde Synonym
- p-Pyridylaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 107.11 g/mol | CAS Common Chemistry |
| 107.11199999999998 g/mol | RDKit | |
| 107.112 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyridine-4-carbaldehyde | CAS Common Chemistry |
| Boiling Point | 77-78 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=BGUWFUQJCDRPTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-81 °C | CAS Common Chemistry |
| Name | 4-Pyridinecarboxaldehyde | CAS Common Chemistry |
| Pyridine-4-carbaldehyde | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| 29.43 Ų | chempirical lib | |
| LogP | 0.8940999999999999 | RDKit |
| 0.8941 | RDKit | |
| Molar Refractivity | 29.624499999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 107.03711378 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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200 ppm
180
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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 = 107.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO.
