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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 Mass:
107.11 g/mol
Names and Synonyms:
Pyridine-3-Carbaldehyde
3-Pyridinecarboxaldehyde
Nicotinaldehyde
3-Pyridinealdehyde
β-Pyridinecarbonaldehyde
Rowalind
3-Pyridylcarboxaldehyde
3-Pyridinaldehyde
3-Formylpyridine
3-Pyridylaldehyde
Nicotinealdehyde
Nicotinic aldehyde
Pyridine-3-carbaldehyde
β-Formylpyridine
m-Formylpyridine
NSC 8952
Pyridine-5-carboxaldehyde
3-Pyridylcarboxyaldehyde
Pyridine-3-formaldehyde
Pyridine-3-carboxaldehyde
Identifiers:
SMILES:
O=Cc1cccnc1
InChI:
InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
Key Properties
Boiling Point
89.5 °C
CAS Common Chemistry
Melting Point
226 °C (decomp)
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 | 107.11 g/mol | CAS Common Chemistry |
| 107.11199999999998 g/mol | RDKit | |
| 107.03711378 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyridine-3-carbaldehyde | CAS Common Chemistry |
| Boiling Point | 89.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=QJZUKDFHGGYHMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226 °C (decomp) | CAS Common Chemistry |
| Name | 3-Pyridinecarboxaldehyde | CAS Common Chemistry |
| Pyridine-3-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 |
| LogP | 0.8940999999999999 | RDKit |
| Molar Refractivity | 29.624499999999994 | RDKit |
