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Molecule
3-Chloro-2,5-Difluoropyridine
CAS: 851179-00-5 · C5H2ClF2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 851179-00-5
- Molecular Formula
- C5H2ClF2N
- Molecular Mass
- 149.53 g/mol
Identifiers
CAS Registry Number
851179-00-5
SMILES
Fc1cnc(F)c(Cl)c1
InChI Key
ATKDHGGWYZLPPJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H2ClF2N/c6-4-1-3(7)2-9-5(4)8/h1-2H
Names and Synonyms
- 3-Chloro-2,5-Difluoropyridine Systematic Name
- Pyridine, 3-chloro-2,5-difluoro- Synonym
- 3-Chloro-2,5-difluoropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.53 g/mol | CAS Common Chemistry |
| 149.527 g/mol | RDKit | |
| 149.524 g/mol | chempirical lib | |
| Boiling Point | 136-137 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CN=C(F)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H2ClF2N/c6-4-1-3(7)2-9-5(4)8/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=ATKDHGGWYZLPPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 10-12 °C | CAS Common Chemistry |
| Name | 3-Chloro-2,5-difluoropyridine | 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 | 2.0132000000000003 | RDKit |
| 2.0132 | RDKit | |
| Molar Refractivity | 29.162999999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 148.984383184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 149.53 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H2ClF2N.
