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Molecule
2,2,2-Trifluoroethyl P-Toluenesulfonate
CAS: 433-06-7 · C9H9F3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 433-06-7
- Molecular Formula
- C9H9F3O3S
- Molecular Mass
- 254.23 g/mol
Identifiers
CAS Registry Number
433-06-7
SMILES
Cc1ccc(S(=O)(=O)OCC(F)(F)F)cc1
InChI Key
IGKCQDUYZULGBM-UHFFFAOYSA-N
InChI
InChI=1S/C9H9F3O3S/c1-7-2-4-8(5-3-7)16(13,14)15-6-9(10,11)12/h2-5H,6H2,1H3
Names and Synonyms
- 2,2,2-Trifluoroethyl P-Toluenesulfonate Synonym
- Ethanol, 2,2,2-trifluoro-, 1-(4-methylbenzenesulfonate) Synonym
- 2,2,2-Trifluoroethyl 4-toluenesulfonate Synonym
- NSC 77401 Synonym
- p-Toluenesulfonic acid 2,2,2-trifluoroethyl ester Synonym
- Toluene-4-sulfonic acid 2,2,2-trifluoroethyl ester Synonym
- 2,2,2-Trifluoroethyl 4-methylbenzenesulfonate Synonym
- 2,2,2-Trifluoroethanol 4-methylbenzenesulfonate Synonym
- Ethanol, 2,2,2-trifluoro-, p-toluenesulfonate Synonym
- Ethanol, 2,2,2-trifluoro-, 4-methylbenzenesulfonate Synonym
- 2,2,2-Trifluoroethyl tosylate Synonym
- 2,2,2-Trifluoroethyl p-toluenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.23 g/mol | CAS Common Chemistry |
| 254.22899999999996 g/mol | RDKit | |
| 254.229 g/mol | RDKit | |
| 254.222 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OCC(F)(F)F)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9F3O3S/c1-7-2-4-8(5-3-7)16(13,14)15-6-9(10,11)12/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IGKCQDUYZULGBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41 °C | CAS Common Chemistry |
| Name | 2,2,2-Trifluoroethyl p-toluenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.26262 | RDKit |
| 2.2626 | RDKit | |
| Molar Refractivity | 50.37180000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 254.022449808 g/mol | RDKit |
| Boiling Point | 87-92 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
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MW = 254.23 g/mol. Edit any field — others recompute live.
