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6-Fluoro-2-Methyl-3-Pyridinecarbonitrile
CAS: 375368-85-7 | C7H5FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
375368-85-7
Molecular Formula:
C7H5FN2
Molecular Weight:
136.12899999999996 g/mol
Names and Synonyms:
6-Fluoro-2-Methyl-3-Pyridinecarbonitrile
6-Fluoro-2-methylnicotinonitrile
6-Fluoro-2-methyl-3-pyridinecarbonitrile
3-Pyridinecarbonitrile, 6-fluoro-2-methyl-
Identifiers:
SMILES:
Cc1nc(F)ccc1C#N
InChI:
InChI=1S/C7H5FN2/c1-5-6(4-9)2-3-7(8)10-5/h2-3H,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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.12899999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.04367638 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 36.68 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4008 | RDKit |
| molecular_mass | 136.13 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=CC=C(F)N=C1C None | Legacy Database |
| cas-inchi | InChI=1S/C7H5FN2/c1-5-6(4-9)2-3-7(8)10-5/h2-3H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QHANDBDQIAZNHP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 6-Fluoro-2-methyl-3-pyridinecarbonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.647 | RDKit |
