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Pyridine-3-Carbaldehyde
CAS: 500-22-1 | C6H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
500-22-1
Molecular Formula:
C6H5NO
Molecular Weight:
107.11199999999998 g/mol
Names and Synonyms:
Pyridine-3-Carbaldehyde
Pyridine-3-carboxaldehyde
Pyridine-3-formaldehyde
3-Pyridylcarboxyaldehyde
Pyridine-5-carboxaldehyde
NSC 8952
m-Formylpyridine
β-Formylpyridine
Pyridine-3-carbaldehyde
Nicotinic aldehyde
Nicotinealdehyde
3-Pyridylaldehyde
3-Formylpyridine
3-Pyridinaldehyde
3-Pyridylcarboxaldehyde
Rowalind
β-Pyridinecarbonaldehyde
3-Pyridinealdehyde
Nicotinaldehyde
3-Pyridinecarboxaldehyde
Identifiers:
SMILES:
O=Cc1cccnc1
InChI:
InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8940999999999999 | RDKit |
| molecular_mass | 107.11 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pyridine-3-carbaldehyde None | Legacy Database |
| cas-boiling-point | 89.5 °C None | Legacy Database |
| cas-canonical-smile | O=CC=1C=NC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H None | Legacy Database |
| cas-inchi-key | InChIKey=QJZUKDFHGGYHMC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 226 °C (decomp) None | Legacy Database |
| cas-name | 3-Pyridinecarboxaldehyde None | Legacy Database |
| wikipedia-name | Pyridine-3-carbaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.624499999999994 | RDKit |
