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Molecule
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 Mass
- 116.07 g/mol
Identifiers
CAS Registry Number
2802-62-2
SMILES
Fc1cc(F)ncn1
InChI Key
MCLDVUCSDZGNRR-UHFFFAOYSA-N
InChI
InChI=1S/C4H2F2N2/c5-3-1-4(6)8-2-7-3/h1-2H
Names and Synonyms
- 4,6-Difluoropyrimidine Systematic Name
- Pyrimidine, 4,6-difluoro- Synonym
- 4,6-Difluoropyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.07 g/mol | CAS Common Chemistry |
| 116.07000000000001 g/mol | RDKit | |
| Canonical SMILES | FC1=NC=NC(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H2F2N2/c5-3-1-4(6)8-2-7-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=MCLDVUCSDZGNRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,6-Difluoropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 0.7548000000000001 | RDKit |
| 0.7548 | RDKit | |
| Molar Refractivity | 21.948 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 116.018604504 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
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MW = 116.07 g/mol. Edit any field — others recompute live.
