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Molecule
5-Fluoronicotinaldehyde
CAS: 39891-04-8 · C6H4FNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39891-04-8
- Molecular Formula
- C6H4FNO
- Molecular Mass
- 125.10 g/mol
Identifiers
CAS Registry Number
39891-04-8
SMILES
O=Cc1cncc(F)c1
InChI Key
FEPXZFGQVDIXMZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4FNO/c7-6-1-5(4-9)2-8-3-6/h1-4H
Names and Synonyms
- 5-Fluoronicotinaldehyde Synonym
- 3-Pyridinecarboxaldehyde, 5-fluoro- Synonym
- 5-Fluoro-3-pyridinecarboxaldehyde Synonym
- 3-Fluoro-5-formylpyridine Synonym
- 5-Fluoronicotinaldehyde Synonym
- 3-Fluoropyridine-5-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.10 g/mol | CAS Common Chemistry |
| 125.10199999999998 g/mol | RDKit | |
| 125.102 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=NC=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4FNO/c7-6-1-5(4-9)2-8-3-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=FEPXZFGQVDIXMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Fluoronicotinaldehyde | 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 | 71-76 °C @ 10 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 = 125.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4FNO.
