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2,4-Dichloro-5-(Trifluoromethyl)Pyrimidine
CAS: 3932-97-6 | C5HCl2F3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3932-97-6
Molecular Formula:
C5HCl2F3N2
Molecular Mass:
216.98 g/mol
Names and Synonyms:
2,4-Dichloro-5-(Trifluoromethyl)Pyrimidine
Pyrimidine, 2,4-dichloro-5-(trifluoromethyl)-
2,4-Dichloro-5-(trifluoromethyl)pyrimidine
5-Trifluoromethyl-2,4-dichloropyrimidine
2,6-Dichloro-5-trifluoromethylpyrimidine
Identifiers:
SMILES:
FC(F)(F)c1cnc(Cl)nc1Cl
InChI:
InChI=1S/C5HCl2F3N2/c6-3-2(5(8,9)10)1-11-4(7)12-3/h1H
Key Properties
Boiling Point
126 °C @ Press: 650 Torr
CAS Common Chemistry
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 | 216.98 g/mol | CAS Common Chemistry |
| 216.977 g/mol | RDKit | |
| 215.946888052 g/mol | RDKit | |
| Boiling Point | 126 °C @ Press: 650 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CN=C(Cl)N=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5HCl2F3N2/c6-3-2(5(8,9)10)1-11-4(7)12-3/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=IDRUEHMBFUJKAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dichloro-5-(trifluoromethyl)pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.8022 | RDKit |
| Molar Refractivity | 37.054 | RDKit |
