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Molecule
Phenylmethyl 2-Chloro-4-(Trifluoromethyl)-5-Pyrimidinecarboxylate
CAS: 175137-29-8 · C13H8ClF3N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175137-29-8
- Molecular Formula
- C13H8ClF3N2O2
- Molecular Mass
- 316.67 g/mol
Identifiers
CAS Registry Number
175137-29-8
SMILES
O=C(OCc1ccccc1)c1cnc(Cl)nc1C(F)(F)F
InChI Key
RJHJVPJLOZDZSJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H8ClF3N2O2/c14-12-18-6-9(10(19-12)13(15,16)17)11(20)21-7-8-4-2-1-3-5-8/h1-6H,7H2
Names and Synonyms
- Phenylmethyl 2-Chloro-4-(Trifluoromethyl)-5-Pyrimidinecarboxylate Synonym
- 5-Pyrimidinecarboxylic acid, 2-chloro-4-(trifluoromethyl)-, phenylmethyl ester Synonym
- Phenylmethyl 2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxylate Synonym
- Benzyl 2-chloro-4-trifluoromethylpyrimidine-5-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.67 g/mol | CAS Common Chemistry |
| 316.66599999999994 g/mol | RDKit | |
| 316.666 g/mol | RDKit | |
| 316.663 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C2=CN=C(Cl)N=C2C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C13H8ClF3N2O2/c14-12-18-6-9(10(19-12)13(15,16)17)11(20)21-7-8-4-2-1-3-5-8/h1-6H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RJHJVPJLOZDZSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenylmethyl 2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | 3.5058000000000016 | RDKit |
| 3.5058 | RDKit | |
| Molar Refractivity | 67.6055 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 316.022639836 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
External Resources
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MW = 316.67 g/mol. Edit any field — others recompute live.
