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Molecule
3-Fluoro-5-Hydroxy-2-Pyridinecarboxaldehyde
CAS: 1227515-00-5 · C6H4FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1227515-00-5
- Molecular Formula
- C6H4FNO2
- Molecular Mass
- 141.10 g/mol
Identifiers
CAS Registry Number
1227515-00-5
SMILES
O=Cc1ncc(O)cc1F
InChI Key
OCVRPSROKULOJE-UHFFFAOYSA-N
InChI
InChI=1S/C6H4FNO2/c7-5-1-4(10)2-8-6(5)3-9/h1-3,10H
Names and Synonyms
- 3-Fluoro-5-Hydroxy-2-Pyridinecarboxaldehyde Synonym
- 2-Pyridinecarboxaldehyde, 3-fluoro-5-hydroxy- Synonym
- 3-Fluoro-5-hydroxy-2-pyridinecarboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.10 g/mol | CAS Common Chemistry |
| 141.10099999999997 g/mol | RDKit | |
| 141.101 g/mol | RDKit | |
| Canonical SMILES | O=CC1=NC=C(O)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H4FNO2/c7-5-1-4(10)2-8-6(5)3-9/h1-3,10H | CAS Common Chemistry |
| InChI Key | InChIKey=OCVRPSROKULOJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-5-hydroxy-2-pyridinecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.7387999999999999 | RDKit |
| 0.7388 | RDKit | |
| Molar Refractivity | 31.247299999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 141.022606588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 141.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4FNO2.
