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Molecule
3-Fluoro-4-Pyridinecarbonitrile
CAS: 113770-88-0 · C6H3FN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 113770-88-0
- Molecular Formula
- C6H3FN2
- Molecular Mass
- 122.10 g/mol
Identifiers
CAS Registry Number
113770-88-0
SMILES
N#Cc1ccncc1F
InChI Key
RFQHDTRSEWCXJP-UHFFFAOYSA-N
InChI
InChI=1S/C6H3FN2/c7-6-4-9-2-1-5(6)3-8/h1-2,4H
Names and Synonyms
- 3-Fluoro-4-Pyridinecarbonitrile Systematic Name
- 4-Pyridinecarbonitrile, 3-fluoro- Synonym
- 3-Fluoro-4-pyridinecarbonitrile Synonym
- 3-Fluoroisonicotinonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.10 g/mol | CAS Common Chemistry |
| 122.10199999999999 g/mol | RDKit | |
| 122.102 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 |
| 1.0924 | RDKit | |
| Molar Refractivity | 28.91 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 122.028026316 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
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MW = 122.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3FN2.
