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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 Weight:
123.08999999999999 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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 123.09 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=NC=C(F)C=N1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H2FN3/c6-4-2-8-5(1-7)9-3-4/h2-3H None | Legacy Database |
| cas-inchi-key | InChIKey=GAIUVAWQVCEHIS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Fluoro-2-pyrimidinecarbonitrile None | Legacy Database |
| LogP | 0.48738 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.08999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.023275284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 49.57 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.705 | RDKit |
