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2-Chloro-4-(Trifluoromethyl)-5-Pyrimidinecarbonyl Chloride
CAS: 154934-99-3 | C6HCl2F3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
154934-99-3
Molecular Formula:
C6HCl2F3N2O
Molecular Mass:
244.99 g/mol
Names and Synonyms:
2-Chloro-4-(Trifluoromethyl)-5-Pyrimidinecarbonyl Chloride
5-Pyrimidinecarbonyl chloride, 2-chloro-4-(trifluoromethyl)-
2-Chloro-4-(trifluoromethyl)-5-pyrimidinecarbonyl chloride
2-Chloro-4-trifluoromethyl-5-pyrimidinecarboxylic acid chloride
2-Chloro-4-trifluoromethylpyrimidine-5-carboxylic acid
2-Chloro-4-trifluoromethylpyrimidine-5-carbonyl chloride
Identifiers:
SMILES:
O=C(Cl)c1cnc(Cl)nc1C(F)(F)F
InChI:
InChI=1S/C6HCl2F3N2O/c7-4(14)2-1-12-5(8)13-3(2)6(9,10)11/h1H
Key Properties
Melting Point
158 °C
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 | 244.99 g/mol | CAS Common Chemistry |
| 244.98699999999997 g/mol | RDKit | |
| 243.941802672 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C1=CN=C(Cl)N=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6HCl2F3N2O/c7-4(14)2-1-12-5(8)13-3(2)6(9,10)11/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=BTRSILVUNQWNDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | 2-Chloro-4-(trifluoromethyl)-5-pyrimidinecarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.85 Ų | RDKit |
| LogP | 2.5278 | RDKit |
| Molar Refractivity | 42.22749999999999 | RDKit |
