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Molecule
Pyridine, 3,5-dichloro-2-fluoro-
CAS: 823-56-3 · C5H2Cl2FN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 823-56-3
- Molecular Formula
- C5H2Cl2FN
- Molecular Mass
- 165.98 g/mol
Identifiers
CAS Registry Number
823-56-3
SMILES
Fc1ncc(Cl)cc1Cl
InChI Key
FHQWUIZMJXPGRG-UHFFFAOYSA-N
InChI
InChI=1S/C5H2Cl2FN/c6-3-1-4(7)5(8)9-2-3/h1-2H
Names and Synonyms
- Pyridine, 3,5-dichloro-2-fluoro- Synonym
- 3,5-Dichloro-2-fluoropyridine Synonym
- 2-Fluoro-3,5-dichloropyridine Synonym
- 3,5-Dichloro-2-Fluoropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.98 g/mol | CAS Common Chemistry |
| 165.982 g/mol | RDKit | |
| 165.976 g/mol | chempirical lib | |
| Canonical SMILES | FC1=NC=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5H2Cl2FN/c6-3-1-4(7)5(8)9-2-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=FHQWUIZMJXPGRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38-39 °C | CAS Common Chemistry |
| Name | 3,5-Dichloro-2-fluoropyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.5275 | RDKit |
| Molar Refractivity | 34.215 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 164.954832644 g/mol | RDKit |
| Boiling Point | 173-174 °C @ 760 Torr | CAS Common Chemistry |
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 = 165.98 g/mol. Edit any field — others recompute live.
