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(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
Names and Synonyms:
(4-Chlorophenyl)Methyl 2-Chloro-4-(Trifluoromethyl)-5-Pyrimidinecarboxylate
5-Pyrimidinecarboxylic acid, 2-chloro-4-(trifluoromethyl)-, (4-chlorophenyl)methyl ester
(4-Chlorophenyl)methyl 2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxylate
Identifiers:
SMILES:
O=C(OCc1ccc(Cl)cc1)c1cnc(Cl)nc1C(F)(F)F
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 351.11 g/mol | CAS Common Chemistry |
| 351.111 g/mol | RDKit | |
| 349.983667484 g/mol | RDKit | |
| 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 |
| LogP | 4.159200000000001 | RDKit |
| Molar Refractivity | 72.61550000000003 | RDKit |
