Back to Search
Molecule
2-Fluoro-3-Methylpyridine
CAS: 2369-18-8 · C6H6FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2369-18-8
- Molecular Formula
- C6H6FN
- Molecular Mass
- 111.12 g/mol
Identifiers
CAS Registry Number
2369-18-8
SMILES
Cc1cccnc1F
InChI Key
PHGXUFPYCAWEHK-UHFFFAOYSA-N
InChI
InChI=1S/C6H6FN/c1-5-3-2-4-8-6(5)7/h2-4H,1H3
Names and Synonyms
- 2-Fluoro-3-Methylpyridine Systematic Name
- Pyridine, 2-fluoro-3-methyl- Synonym
- 3-Picoline, 2-fluoro- Synonym
- 2-Fluoro-3-methylpyridine Synonym
- NSC 51591 Synonym
- 2-Fluoro-3-picoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.12 g/mol | CAS Common Chemistry |
| 111.11900000000001 g/mol | RDKit | |
| 111.119 g/mol | RDKit | |
| Canonical SMILES | FC1=NC=CC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6FN/c1-5-3-2-4-8-6(5)7/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PHGXUFPYCAWEHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-3-methylpyridine | 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 | 1.52912 | RDKit |
| 1.5291 | RDKit | |
| Molar Refractivity | 28.931999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 111.048427412 g/mol | RDKit |
| Boiling Point | 150.5-151 °C @ 757 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 = 111.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6FN.
