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Molecule
3-Fluoropyridine
CAS: 372-47-4 · C5H4FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 372-47-4
- Molecular Formula
- C5H4FN
- Molecular Mass
- 97.09 g/mol
Identifiers
CAS Registry Number
372-47-4
SMILES
Fc1cccnc1
InChI Key
CELKOWQJPVJKIL-UHFFFAOYSA-N
InChI
InChI=1S/C5H4FN/c6-5-2-1-3-7-4-5/h1-4H
Names and Synonyms
- 3-Fluoropyridine Systematic Name
- Pyridine, 3-fluoro- Synonym
- 3-Fluoropyridine Synonym
- NSC 5078 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 97.09 g/mol | CAS Common Chemistry |
| 97.092 g/mol | RDKit | |
| Boiling Point | 107.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4FN/c6-5-2-1-3-7-4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=CELKOWQJPVJKIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoropyridine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 1.2207000000000001 | RDKit |
| 1.2207 | RDKit | |
| Molar Refractivity | 24.194999999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 97.032777348 g/mol | RDKit |
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 = 97.09 g/mol. Edit any field — others recompute live.
