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3-(2-Thienyl)-5-(Trifluoromethyl)Isoxazole
CAS: 175203-89-1 | C8H4F3NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175203-89-1
Molecular Formula:
C8H4F3NOS
Molecular Weight:
219.187 g/mol
Names and Synonyms:
3-(2-Thienyl)-5-(Trifluoromethyl)Isoxazole
3-(2-Thienyl)-5-(trifluoromethyl)isoxazole
Isoxazole, 3-(2-thienyl)-5-(trifluoromethyl)-
3-Thiophen-2-yl-5-(trifluoromethyl)-1,2-oxazole
Identifiers:
SMILES:
FC(F)(F)c1cc(-c2cccs2)no1
InChI:
InChI=1S/C8H4F3NOS/c9-8(10,11)7-4-5(12-13-7)6-2-1-3-14-6/h1-4H
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 219.187 g/mol | RDKit |
| Exact | Exact Molecular Weight | 218.996569408 g/mol | RDKit |
| Heavy | Heavy Atom Count | 14 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 26.03 Ų | RDKit |
| Physical Properties | LogP | 3.421900000000001 | RDKit |
| molecular_mass | 219.19 g/mol | Legacy Database | |
| cas-canonical-smile | FC(F)(F)C=1ON=C(C1)C=2SC=CC2 | Legacy Database | |
| cas-inchi | InChI=1S/C8H4F3NOS/c9-8(10,11)7-4-5(12-13-7)6-2-1-3-14-6/h1-4H | Legacy Database | |
| cas-inchi-key | InChIKey=TUQUPXBKYCKHTB-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 112-115 °C | Legacy Database | |
| cas-name | 3-(2-Thienyl)-5-(trifluoromethyl)isoxazole | Legacy Database | |
| Molar | Molar Refractivity | 44.81800000000001 | RDKit |
