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3-Fluoro-4-Pyridinecarbonitrile
CAS: 113770-88-0 | C6H3FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
113770-88-0
Molecular Formula:
C6H3FN2
Molecular Mass:
122.10 g/mol
Names and Synonyms:
3-Fluoro-4-Pyridinecarbonitrile
4-Pyridinecarbonitrile, 3-fluoro-
3-Fluoro-4-pyridinecarbonitrile
3-Fluoroisonicotinonitrile
Identifiers:
SMILES:
N#Cc1ccncc1F
InChI:
InChI=1S/C6H3FN2/c7-6-4-9-2-1-5(6)3-8/h1-2,4H
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.10 g/mol | CAS Common Chemistry |
| 122.10199999999999 g/mol | RDKit | |
| 122.028026316 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CN=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3FN2/c7-6-4-9-2-1-5(6)3-8/h1-2,4H | CAS Common Chemistry |
| InChI Key | InChIKey=RFQHDTRSEWCXJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-4-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 1.09238 | RDKit |
| Molar Refractivity | 28.91 | RDKit |
