Back to Search
5-Fluoro-2-Pyrimidinecarbonitrile
CAS: 38275-55-7 | C5H2FN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38275-55-7
Molecular Formula:
C5H2FN3
Molecular Mass:
123.09 g/mol
Names and Synonyms:
5-Fluoro-2-Pyrimidinecarbonitrile
2-Pyrimidinecarbonitrile, 5-fluoro-
5-Fluoro-2-pyrimidinecarbonitrile
2-Cyano-5-fluoropyrimidine
5-Fluoropyrimidine-2-carbonitrile
Identifiers:
SMILES:
N#Cc1ncc(F)cn1
InChI:
InChI=1S/C5H2FN3/c6-4-2-8-5(1-7)9-3-4/h2-3H
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 | 123.09 g/mol | CAS Common Chemistry |
| 123.08999999999999 g/mol | RDKit | |
| 123.023275284 g/mol | RDKit | |
| Canonical SMILES | N#CC1=NC=C(F)C=N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H2FN3/c6-4-2-8-5(1-7)9-3-4/h2-3H | CAS Common Chemistry |
| InChI Key | InChIKey=GAIUVAWQVCEHIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Fluoro-2-pyrimidinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.57 Ų | RDKit |
| LogP | 0.48738 | RDKit |
| Molar Refractivity | 26.705 | RDKit |
