Back to Search
Molecule
2-Fluoro-4-Methylpyridine
CAS: 461-87-0 · C6H6FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 461-87-0
- Molecular Formula
- C6H6FN
- Molecular Mass
- 111.12 g/mol
Identifiers
CAS Registry Number
461-87-0
SMILES
Cc1ccnc(F)c1
InChI Key
ZBFAXMKJADVOGH-UHFFFAOYSA-N
InChI
InChI=1S/C6H6FN/c1-5-2-3-8-6(7)4-5/h2-4H,1H3
Names and Synonyms
- 2-Fluoro-4-Methylpyridine Systematic Name
- Pyridine, 2-fluoro-4-methyl- Synonym
- 4-Picoline, 2-fluoro- Synonym
- 2-Fluoro-4-methylpyridine Synonym
- 2-Fluoro-4-picoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.12 g/mol | CAS Common Chemistry |
| 111.119 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0805 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 157 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=NC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6FN/c1-5-2-3-8-6(7)4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBFAXMKJADVOGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-4-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 | 1.5291199999999998 | 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 |
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; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6FN.
