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3-Hydroxyisonicotinaldehyde
CAS: 1849-54-3 | C6H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1849-54-3
Molecular Formula:
C6H5NO2
Molecular Mass:
123.11 g/mol
Names and Synonyms:
3-Hydroxyisonicotinaldehyde
4-Pyridinecarboxaldehyde, 3-hydroxy-
Isonicotinaldehyde, 3-hydroxy-
3-Hydroxy-4-pyridinecarboxaldehyde
3-Hydroxy-4-pyridinealdehyde
4-Formyl-3-hydroxypyridine
3-Hydroxy-4-formylpyridine
3-Hydroxyisonicotinaldehyde
3-Hydroxypyridine-4-carbaldehyde
Identifiers:
SMILES:
O=Cc1ccncc1O
InChI:
InChI=1S/C6H5NO2/c8-4-5-1-2-7-3-6(5)9/h1-4,9H
Key Properties
Melting Point
126-128 °C
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 | 123.11 g/mol | CAS Common Chemistry |
| 123.11099999999998 g/mol | RDKit | |
| 123.0320284 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Hydroxyisonicotinaldehyde | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CN=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO2/c8-4-5-1-2-7-3-6(5)9/h1-4,9H | CAS Common Chemistry |
| InChI Key | InChIKey=NVLPDIRQWJSXLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-128 °C | CAS Common Chemistry |
| Name | 3-Hydroxy-4-pyridinecarboxaldehyde | CAS Common Chemistry |
| 3-Hydroxyisonicotinaldehyde | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 0.5996999999999999 | RDKit |
| Molar Refractivity | 31.289299999999994 | RDKit |
