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Molecule
3-Hydroxy-2-Pyridinecarboxaldehyde
CAS: 1849-55-4 · C6H5NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1849-55-4
- Molecular Formula
- C6H5NO2
- Molecular Mass
- 123.11 g/mol
Identifiers
CAS Registry Number
1849-55-4
SMILES
O=Cc1ncccc1O
InChI Key
ICDSWZBXIZCMHR-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO2/c8-4-5-6(9)2-1-3-7-5/h1-4,9H
Names and Synonyms
- 3-Hydroxy-2-Pyridinecarboxaldehyde Systematic Name
- 2-Pyridinecarboxaldehyde, 3-hydroxy- Synonym
- Picolinaldehyde, 3-hydroxy- Synonym
- 3-Hydroxy-2-pyridinecarboxaldehyde Synonym
- 3-Hydroxypyridine-2-aldehyde Synonym
- 2-Formyl-3-hydroxypyridine Synonym
- 3-Hydroxypicolinaldehyde Synonym
- 3-Hydroxypyridine-2-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.11 g/mol | CAS Common Chemistry |
| 123.11099999999996 g/mol | RDKit | |
| 123.111 g/mol | RDKit | |
| Canonical SMILES | O=CC1=NC=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO2/c8-4-5-6(9)2-1-3-7-5/h1-4,9H | CAS Common Chemistry |
| InChI Key | InChIKey=ICDSWZBXIZCMHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81-82 °C (sublm) @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | 3-Hydroxy-2-pyridinecarboxaldehyde | 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 |
| 49.66 Ų | chempirical lib | |
| LogP | 0.5996999999999999 | RDKit |
| 0.5997 | RDKit | |
| Molar Refractivity | 31.289299999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 123.0320284 g/mol | RDKit |
| Boiling Point | 64 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 123.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO2.
