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4,6-Dichloro-5-Fluoropyrimidine
CAS: 213265-83-9 | C4HCl2FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
213265-83-9
Molecular Formula:
C4HCl2FN2
Molecular Mass:
166.97 g/mol
Names and Synonyms:
4,6-Dichloro-5-Fluoropyrimidine
Pyrimidine, 4,6-dichloro-5-fluoro-
4,6-Dichloro-5-fluoropyrimidine
Identifiers:
SMILES:
Fc1c(Cl)ncnc1Cl
InChI:
InChI=1S/C4HCl2FN2/c5-3-2(7)4(6)9-1-8-3/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.97 g/mol | CAS Common Chemistry |
| 165.950081612 g/mol | RDKit | |
| Canonical SMILES | FC=1C(Cl)=NC=NC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4HCl2FN2/c5-3-2(7)4(6)9-1-8-3/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=DGMIGAHDDPJOPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,6-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 |
| LogP | 1.9224999999999999 | RDKit |
| Molar Refractivity | 32.010000000000005 | RDKit |
