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Molecule
4-Methyl-2-[4-(Trifluoromethyl)Phenyl]-5-Thiazolecarboxylic Acid
CAS: 144059-86-9 · C12H8F3NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 144059-86-9
- Molecular Formula
- C12H8F3NO2S
- Molecular Mass
- 287.26 g/mol
Identifiers
CAS Registry Number
144059-86-9
SMILES
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O
InChI Key
DRFFZMPSUPHSJN-UHFFFAOYSA-N
InChI
InChI=1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18)
Names and Synonyms
- 4-Methyl-2-[4-(Trifluoromethyl)Phenyl]-5-Thiazolecarboxylic Acid Systematic Name
- 5-Thiazolecarboxylic acid, 4-methyl-2-[4-(trifluoromethyl)phenyl]- Synonym
- 4-Methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolecarboxylic acid Synonym
- 4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid Synonym
- 4-Methyl-2-(4-trifluoromethylphenyl)thiazole-5-carboxylic acid Synonym
- 2-(4-(Trifluoromethyl)phenyl)-4-methylthiazole-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.26 g/mol | CAS Common Chemistry |
| 287.26199999999994 g/mol | RDKit | |
| 287.262 g/mol | RDKit | |
| 289.148 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1SC(=NC1C)C=2C=CC(=CC2)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=DRFFZMPSUPHSJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| 49.66 Ų | chempirical lib | |
| LogP | 3.8355200000000016 | RDKit |
| 3.8355 | RDKit | |
| Molar Refractivity | 64.24830000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 287.02278415599994 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 |
|---|
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 = 287.26 g/mol. Edit any field — others recompute live.
