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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 Weight:
111.11900000000001 g/mol
Names and Synonyms:
2-Fluoro-3-Methylpyridine
2-Fluoro-3-picoline
NSC 51591
2-Fluoro-3-methylpyridine
3-Picoline, 2-fluoro-
Pyridine, 2-fluoro-3-methyl-
Identifiers:
SMILES:
Cc1cccnc1F
InChI:
InChI=1S/C6H6FN/c1-5-3-2-4-8-6(5)7/h2-4H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 111.12 g/mol | Legacy Database |
| cas-boiling-point | 150.5-151 °C @ Press: 757 Torr None | Legacy Database |
| cas-canonical-smile | FC1=NC=CC=C1C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6FN/c1-5-3-2-4-8-6(5)7/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PHGXUFPYCAWEHK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Fluoro-3-methylpyridine None | Legacy Database |
| LogP | 1.52912 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 111.11900000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.048427412 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.931999999999995 | RDKit |
