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Molecule
2-Chloro-4-(Trifluoromethyl)-5-Pyrimidinecarbonyl Chloride
CAS: 154934-99-3 · C6HCl2F3N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 154934-99-3
- Molecular Formula
- C6HCl2F3N2O
- Molecular Mass
- 244.99 g/mol
Identifiers
CAS Registry Number
154934-99-3
SMILES
O=C(Cl)c1cnc(Cl)nc1C(F)(F)F
InChI Key
BTRSILVUNQWNDR-UHFFFAOYSA-N
InChI
InChI=1S/C6HCl2F3N2O/c7-4(14)2-1-12-5(8)13-3(2)6(9,10)11/h1H
Names and Synonyms
- 2-Chloro-4-(Trifluoromethyl)-5-Pyrimidinecarbonyl Chloride Synonym
- 5-Pyrimidinecarbonyl chloride, 2-chloro-4-(trifluoromethyl)- Synonym
- 2-Chloro-4-(trifluoromethyl)-5-pyrimidinecarbonyl chloride Synonym
- 2-Chloro-4-trifluoromethyl-5-pyrimidinecarboxylic acid chloride Synonym
- 2-Chloro-4-trifluoromethylpyrimidine-5-carboxylic acid Synonym
- 2-Chloro-4-trifluoromethylpyrimidine-5-carbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.99 g/mol | CAS Common Chemistry |
| 244.98699999999997 g/mol | RDKit | |
| 244.987 g/mol | RDKit | |
| 244.981 g/mol | chempirical lib | |
| 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 |
| 41.79 Ų | chempirical lib | |
| LogP | 2.5278 | RDKit |
| Molar Refractivity | 42.22749999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 243.941802672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 244.99 g/mol. Edit any field — others recompute live.
