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Ethyl 2-(2,4-Difluorophenyl)-4-Thiazolecarboxylate
CAS: 175276-93-4 | C12H9F2NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175276-93-4
Molecular Formula:
C12H9F2NO2S
Molecular Mass:
269.27 g/mol
Names and Synonyms:
Ethyl 2-(2,4-Difluorophenyl)-4-Thiazolecarboxylate
4-Thiazolecarboxylic acid, 2-(2,4-difluorophenyl)-, ethyl ester
Ethyl 2-(2,4-difluorophenyl)-4-thiazolecarboxylate
2-(2,4-Difluorophenyl)thiazole-4-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1csc(-c2ccc(F)cc2F)n1
InChI:
InChI=1S/C12H9F2NO2S/c1-2-17-12(16)10-6-18-11(15-10)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3
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 | 269.27 g/mol | CAS Common Chemistry |
| 269.27199999999993 g/mol | RDKit | |
| 269.032205968 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1N=C(SC1)C=2C=CC(F)=CC2F | CAS Common Chemistry |
| InChI | InChI=1S/C12H9F2NO2S/c1-2-17-12(16)10-6-18-11(15-10)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QZWCWKKYIGCUOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-(2,4-difluorophenyl)-4-thiazolecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| LogP | 3.2650000000000015 | RDKit |
| Molar Refractivity | 63.42250000000001 | RDKit |
