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Molecule
3-(2-Thienyl)-5-(Trifluoromethyl)Isoxazole
CAS: 175203-89-1 · C8H4F3NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175203-89-1
- Molecular Formula
- C8H4F3NOS
- Molecular Mass
- 219.19 g/mol
Identifiers
CAS Registry Number
175203-89-1
SMILES
FC(F)(F)c1cc(-c2cccs2)no1
InChI Key
TUQUPXBKYCKHTB-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3NOS/c9-8(10,11)7-4-5(12-13-7)6-2-1-3-14-6/h1-4H
Names and Synonyms
- 3-(2-Thienyl)-5-(Trifluoromethyl)Isoxazole Systematic Name
- Isoxazole, 3-(2-thienyl)-5-(trifluoromethyl)- Synonym
- 3-(2-Thienyl)-5-(trifluoromethyl)isoxazole Synonym
- 3-Thiophen-2-yl-5-(trifluoromethyl)-1,2-oxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.19 g/mol | CAS Common Chemistry |
| 219.187 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1ON=C(C1)C=2SC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F3NOS/c9-8(10,11)7-4-5(12-13-7)6-2-1-3-14-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=TUQUPXBKYCKHTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-115 °C | CAS Common Chemistry |
| Name | 3-(2-Thienyl)-5-(trifluoromethyl)isoxazole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.03 Ų | RDKit |
| LogP | 3.421900000000001 | RDKit |
| 3.4219 | RDKit | |
| Molar Refractivity | 44.81800000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 218.996569408 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 219.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4F3NOS.
