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Molecule
2,4-Dichloro-5-Fluoropyrimidine
CAS: 2927-71-1 · C4HCl2FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2927-71-1
- Molecular Formula
- C4HCl2FN2
- Molecular Mass
- 166.97 g/mol
Identifiers
CAS Registry Number
2927-71-1
SMILES
Fc1cnc(Cl)nc1Cl
InChI Key
WHPFEQUEHBULBW-UHFFFAOYSA-N
InChI
InChI=1S/C4HCl2FN2/c5-3-2(7)1-8-4(6)9-3/h1H
Names and Synonyms
- 2,4-Dichloro-5-Fluoropyrimidine Synonym
- Pyrimidine, 2,4-dichloro-5-fluoro- Synonym
- 2,4-Dichloro-5-fluoropyrimidine Synonym
- NSC 70442 Synonym
- 5-Fluoro-2,4-dichloropyrimidine Synonym
- 2,6-Dichloro-5-fluoropyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.97 g/mol | CAS Common Chemistry |
| 166.964 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CN=C(Cl)N=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4HCl2FN2/c5-3-2(7)1-8-4(6)9-3/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=WHPFEQUEHBULBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38-39 °C | CAS Common Chemistry |
| Name | 2,4-Dichloro-5-fluoropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.9224999999999999 | RDKit |
| 1.9225 | RDKit | |
| Molar Refractivity | 32.010000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 165.950081612 g/mol | RDKit |
| Boiling Point | 74-80 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 166.97 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4HCl2FN2.
