Back to Search
Molecule
2-Chloro-3-Fluoro-5-Methylpyridine
CAS: 34552-15-3 · C6H5ClFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34552-15-3
- Molecular Formula
- C6H5ClFN
- Molecular Mass
- 145.56 g/mol
Identifiers
CAS Registry Number
34552-15-3
SMILES
Cc1cnc(Cl)c(F)c1
InChI Key
XZJURWKNRAGMCG-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClFN/c1-4-2-5(8)6(7)9-3-4/h2-3H,1H3
Names and Synonyms
- 2-Chloro-3-Fluoro-5-Methylpyridine Synonym
- Pyridine, 2-chloro-3-fluoro-5-methyl- Synonym
- 2-Chloro-3-fluoro-5-methylpyridine Synonym
- 6-Chloro-5-fluoro-3-methylpyridine Synonym
- 2-Chloro-3-fluoro-5-picoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.56 g/mol | CAS Common Chemistry |
| 145.564 g/mol | RDKit | |
| 145.561 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC(=CN=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClFN/c1-4-2-5(8)6(7)9-3-4/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XZJURWKNRAGMCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29-30 °C | CAS Common Chemistry |
| Name | 2-Chloro-3-fluoro-5-methylpyridine | 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 | 2.1825200000000002 | RDKit |
| 2.1825 | RDKit | |
| Molar Refractivity | 33.942 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 145.00945506 g/mol | RDKit |
| Boiling Point | 90-92 °C @ 25 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
Convert
Quick conversion
MW = 145.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5ClFN.
