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4,6-Difluoropyrimidine
CAS: 2802-62-2 | C4H2F2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2802-62-2
Molecular Formula:
C4H2F2N2
Molecular Weight:
116.07000000000001 g/mol
Names and Synonyms:
4,6-Difluoropyrimidine
4,6-Difluoropyrimidine
Pyrimidine, 4,6-difluoro-
Identifiers:
SMILES:
Fc1cc(F)ncn1
InChI:
InChI=1S/C4H2F2N2/c5-3-1-4(6)8-2-7-3/h1-2H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.07000000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.018604504 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7548000000000001 | RDKit |
| molecular_mass | 116.07 g/mol | Legacy Database |
| cas-canonical-smile | FC1=NC=NC(F)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H2F2N2/c5-3-1-4(6)8-2-7-3/h1-2H None | Legacy Database |
| cas-inchi-key | InChIKey=MCLDVUCSDZGNRR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4,6-Difluoropyrimidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.948 | RDKit |
