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Pyridine-4-Carbaldehyde
CAS: 872-85-5 | C6H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
872-85-5
Molecular Formula:
C6H5NO
Molecular Weight:
107.11199999999998 g/mol
Names and Synonyms:
Pyridine-4-Carbaldehyde
p-Pyridylaldehyde
4-Pyridylcarboxyaldehyde
Pyridin-4-carboxaldehyde
NSC 8953
p-Formylpyridine
Pyridin-4-ylcarboxaldehyde
Pyridin-4-al
γ-Formylpyridine
Isonicotinic aldehyde
Pyridine-4-carbaldehyde
4-Formylpyridine
p-Pyridinealdehyde
4-Pyridinealdehyde
Isonicotinaldehyde
4-Pyridinecarboxaldehyde
Identifiers:
SMILES:
O=Cc1ccncc1
InChI:
InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 107.11 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pyridine-4-carbaldehyde None | Legacy Database |
| cas-boiling-point | 77-78 °C None | Legacy Database |
| cas-canonical-smile | O=CC=1C=CN=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H None | Legacy Database |
| cas-inchi-key | InChIKey=BGUWFUQJCDRPTL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 79-81 °C None | Legacy Database |
| cas-name | 4-Pyridinecarboxaldehyde None | Legacy Database |
| wikipedia-name | Pyridine-4-carbaldehyde None | Legacy Database |
| LogP | 0.8940999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 107.11199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 107.03711378 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.96 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.624499999999994 | RDKit |
