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Molecule
2,3-Difluoropyridine
CAS: 1513-66-2 · C5H3F2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1513-66-2
- Molecular Formula
- C5H3F2N
- Molecular Mass
- 115.08 g/mol
Identifiers
CAS Registry Number
1513-66-2
SMILES
Fc1cccnc1F
InChI Key
OGVLEPMNNPZAPS-UHFFFAOYSA-N
InChI
InChI=1S/C5H3F2N/c6-4-2-1-3-8-5(4)7/h1-3H
Names and Synonyms
- 2,3-Difluoropyridine Synonym
- Pyridine, 2,3-difluoro- Synonym
- 2,3-Difluoropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.08 g/mol | CAS Common Chemistry |
| 115.08200000000001 g/mol | RDKit | |
| 115.082 g/mol | RDKit | |
| Boiling Point | 118 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=NC=CC=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C5H3F2N/c6-4-2-1-3-8-5(4)7/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=OGVLEPMNNPZAPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Difluoropyridine | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.3598 | RDKit |
| Molar Refractivity | 24.152999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 115.023355536 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
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 = 115.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3F2N.
