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Molecule
2-Fluoro-3-Pyridinecarboxaldehyde
CAS: 36404-90-7 · C6H4FNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36404-90-7
- Molecular Formula
- C6H4FNO
- Molecular Mass
- 125.10 g/mol
Identifiers
CAS Registry Number
36404-90-7
SMILES
O=Cc1cccnc1F
InChI Key
OFBVGDCXXGXDKU-UHFFFAOYSA-N
InChI
InChI=1S/C6H4FNO/c7-6-5(4-9)2-1-3-8-6/h1-4H
Names and Synonyms
- 2-Fluoro-3-Pyridinecarboxaldehyde Systematic Name
- 3-Pyridinecarboxaldehyde, 2-fluoro- Synonym
- 2-Fluoro-3-pyridinecarboxaldehyde Synonym
- 2-Fluoropyridine-3-carboxaldehyde Synonym
- 2-Fluoro-3-formylpyridine Synonym
- 2-Fluoronicotinaldehyde Synonym
- 2-Fluoropyridine-3-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.10 g/mol | CAS Common Chemistry |
| 125.10199999999999 g/mol | RDKit | |
| 125.102 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=CN=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H4FNO/c7-6-5(4-9)2-1-3-8-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=OFBVGDCXXGXDKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-3-pyridinecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 |
| 29.43 Ų | chempirical lib | |
| LogP | 1.0332 | RDKit |
| Molar Refractivity | 29.582499999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 125.027691968 g/mol | RDKit |
| Boiling Point | 50 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 125.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4FNO.
