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5-Chloro-2,3-Difluoropyridine
CAS: 89402-43-7 | C5H2ClF2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89402-43-7
Molecular Formula:
C5H2ClF2N
Molecular Weight:
149.527 g/mol
Names and Synonyms:
5-Chloro-2,3-Difluoropyridine
Pyridine, 5-chloro-2,3-difluoro-
5-Chloro-2,3-difluoropyridine
2,3-Difluoro-5-chloropyridine
3-Chloro-5,6-difluoropyridine
Identifiers:
SMILES:
Fc1cc(Cl)cnc1F
InChI:
InChI=1S/C5H2ClF2N/c6-3-1-4(7)5(8)9-2-3/h1-2H
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 | 149.527 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.984383184 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.0132 | RDKit |
| molecular_mass | 149.53 g/mol | Legacy Database |
| cas-boiling-point | 70-73 °C @ Press: 85 Torr None | Legacy Database |
| cas-canonical-smile | FC1=NC=C(Cl)C=C1F None | Legacy Database |
| cas-inchi | InChI=1S/C5H2ClF2N/c6-3-1-4(7)5(8)9-2-3/h1-2H None | Legacy Database |
| cas-inchi-key | InChIKey=PERMDYZFNQIKBL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Chloro-2,3-difluoropyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.162999999999997 | RDKit |
