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2,4,6-Trifluoropyrimidine
CAS: 696-82-2 | C4HF3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
696-82-2
Molecular Formula:
C4HF3N2
Molecular Weight:
134.06 g/mol
Names and Synonyms:
2,4,6-Trifluoropyrimidine
2,4,6-Trifluoropyrimidine
Pyrimidine, 2,4,6-trifluoro-
Identifiers:
SMILES:
Fc1cc(F)nc(F)n1
InChI:
InChI=1S/C4HF3N2/c5-2-1-3(6)9-4(7)8-2/h1H
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 | 134.06 g/mol | Legacy Database |
| cas-boiling-point | 98 °C None | Legacy Database |
| cas-canonical-smile | FC=1N=C(F)C=C(F)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C4HF3N2/c5-2-1-3(6)9-4(7)8-2/h1H None | Legacy Database |
| cas-inchi-key | InChIKey=NTSYSQNAPGMSIH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,4,6-Trifluoropyrimidine None | Legacy Database |
| LogP | 0.8939000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.06 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.009182692 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 25.78 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.906000000000002 | RDKit |
