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5-Fluoronicotinaldehyde
CAS: 39891-04-8 | C6H4FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39891-04-8
Molecular Formula:
C6H4FNO
Molecular Weight:
125.10199999999998 g/mol
Names and Synonyms:
5-Fluoronicotinaldehyde
3-Pyridinecarboxaldehyde, 5-fluoro-
5-Fluoro-3-pyridinecarboxaldehyde
3-Fluoro-5-formylpyridine
5-Fluoronicotinaldehyde
3-Fluoropyridine-5-carboxaldehyde
Identifiers:
SMILES:
O=Cc1cncc(F)c1
InChI:
InChI=1S/C6H4FNO/c7-6-1-5(4-9)2-8-3-6/h1-4H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.10199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.027691968 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.96 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0332 | RDKit |
| molecular_mass | 125.10 g/mol | Legacy Database |
| cas-boiling-point | 71-76 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O=CC=1C=NC=C(F)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H4FNO/c7-6-1-5(4-9)2-8-3-6/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=FEPXZFGQVDIXMZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Fluoronicotinaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.582499999999996 | RDKit |
