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Molecule
Ethyl 2-(2,4-Difluorophenyl)-4-Thiazolecarboxylate
CAS: 175276-93-4 · C12H9F2NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175276-93-4
- Molecular Formula
- C12H9F2NO2S
- Molecular Mass
- 269.27 g/mol
Identifiers
CAS Registry Number
175276-93-4
SMILES
CCOC(=O)c1csc(-c2ccc(F)cc2F)n1
InChI Key
QZWCWKKYIGCUOG-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl 2-(2,4-Difluorophenyl)-4-Thiazolecarboxylate Synonym
- 4-Thiazolecarboxylic acid, 2-(2,4-difluorophenyl)-, ethyl ester Synonym
- Ethyl 2-(2,4-difluorophenyl)-4-thiazolecarboxylate Synonym
- 2-(2,4-Difluorophenyl)thiazole-4-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.27 g/mol | CAS Common Chemistry |
| 269.27199999999993 g/mol | RDKit | |
| 269.272 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 |
| 38.66 Ų | chempirical lib | |
| LogP | 3.2650000000000015 | RDKit |
| 3.265 | RDKit | |
| Molar Refractivity | 63.42250000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 269.032205968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 269.27 g/mol. Edit any field — others recompute live.
