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Molecule
(4-Chlorophenyl)Methyl 2-Chloro-4-(Trifluoromethyl)-5-Pyrimidinecarboxylate
CAS: 175137-30-1 · C13H7Cl2F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 175137-30-1
- Molecular Formula
- C13H7Cl2F3N2O2
- Molecular Mass
- 351.11 g/mol
Identifiers
CAS Registry Number
175137-30-1
SMILES
O=C(OCc1ccc(Cl)cc1)c1cnc(Cl)nc1C(F)(F)F
InChI Key
HSBJECAMXXWHKG-UHFFFAOYSA-N
InChI
InChI=1S/C13H7Cl2F3N2O2/c14-8-3-1-7(2-4-8)6-22-11(21)9-5-19-12(15)20-10(9)13(16,17)18/h1-5H,6H2
Names and Synonyms
- (4-Chlorophenyl)Methyl 2-Chloro-4-(Trifluoromethyl)-5-Pyrimidinecarboxylate Synonym
- 5-Pyrimidinecarboxylic acid, 2-chloro-4-(trifluoromethyl)-, (4-chlorophenyl)methyl ester Synonym
- (4-Chlorophenyl)methyl 2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 351.11 g/mol | CAS Common Chemistry |
| 351.111 g/mol | RDKit | |
| 351.105 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1=CC=C(Cl)C=C1)C2=CN=C(Cl)N=C2C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C13H7Cl2F3N2O2/c14-8-3-1-7(2-4-8)6-22-11(21)9-5-19-12(15)20-10(9)13(16,17)18/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HSBJECAMXXWHKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (4-Chlorophenyl)methyl 2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.08 Ų | RDKit |
| 51.02 Ų | chempirical lib | |
| LogP | 4.159200000000001 | RDKit |
| 4.1592 | RDKit | |
| Molar Refractivity | 72.61550000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 349.983667484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 351.11 g/mol. Edit any field — others recompute live.
