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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
Names and Synonyms:
4-Methyl-2-[4-(Trifluoromethyl)Phenyl]-5-Thiazolecarboxylic Acid
5-Thiazolecarboxylic acid, 4-methyl-2-[4-(trifluoromethyl)phenyl]-
4-Methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolecarboxylic acid
4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
4-Methyl-2-(4-trifluoromethylphenyl)thiazole-5-carboxylic acid
2-(4-(Trifluoromethyl)phenyl)-4-methylthiazole-5-carboxylic acid
Identifiers:
SMILES:
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O
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)
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 |
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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 | 287.26 g/mol | CAS Common Chemistry |
| 287.26199999999994 g/mol | RDKit | |
| 287.02278415599994 g/mol | RDKit | |
| 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 |
| LogP | 3.8355200000000016 | RDKit |
| Molar Refractivity | 64.24830000000003 | RDKit |
