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2-Fluoro-3-Pyridinecarboxaldehyde
CAS: 36404-90-7 | C6H4FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36404-90-7
Molecular Formula:
C6H4FNO
Molecular Mass:
125.10 g/mol
Names and Synonyms:
2-Fluoro-3-Pyridinecarboxaldehyde
3-Pyridinecarboxaldehyde, 2-fluoro-
2-Fluoro-3-pyridinecarboxaldehyde
2-Fluoropyridine-3-carboxaldehyde
2-Fluoro-3-formylpyridine
2-Fluoronicotinaldehyde
2-Fluoropyridine-3-carbaldehyde
Identifiers:
SMILES:
O=Cc1cccnc1F
InChI:
InChI=1S/C6H4FNO/c7-6-5(4-9)2-1-3-8-6/h1-4H
Key Properties
Boiling Point
50 °C @ Press: 3 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.10 g/mol | CAS Common Chemistry |
| 125.10199999999999 g/mol | RDKit | |
| 125.027691968 g/mol | RDKit | |
| Boiling Point | 50 °C @ Press: 3 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.0332 | RDKit |
| Molar Refractivity | 29.582499999999996 | RDKit |
