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Methanesulfonic Acid, 1,1,1-Trichloro-, 2,2,2-Trifluoroethyl Ester
CAS: 23199-56-6 | C3H2Cl3F3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23199-56-6
Molecular Formula:
C3H2Cl3F3O3S
Molecular Mass:
281.47 g/mol
Names and Synonyms:
Methanesulfonic Acid, 1,1,1-Trichloro-, 2,2,2-Trifluoroethyl Ester
Methanesulfonic acid, 1,1,1-trichloro-, 2,2,2-trifluoroethyl ester
Methanesulfonic acid, trichloro-, 2,2,2-trifluoroethyl ester
Ethanol, 2,2,2-trifluoro-, trichloromethanesulfonate
2,2,2-Trifluoroethyl trichloromethanesulfonate
2,2,2-Trifluoroethyl trichloromethanesulphonat
Identifiers:
SMILES:
O=S(=O)(OCC(F)(F)F)C(Cl)(Cl)Cl
InChI:
InChI=1S/C3H2Cl3F3O3S/c4-3(5,6)13(10,11)12-1-2(7,8)9/h1H2
Key Properties
Boiling Point
84-86.8 °C @ Press: 20 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.47 g/mol | CAS Common Chemistry |
| 281.466 g/mol | RDKit | |
| 279.874232624 g/mol | RDKit | |
| Boiling Point | 84-86.8 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OCC(F)(F)F)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3H2Cl3F3O3S/c4-3(5,6)13(10,11)12-1-2(7,8)9/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GOIWZZQXWJVDOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanesulfonic acid, 1,1,1-trichloro-, 2,2,2-trifluoroethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 2.2228000000000003 | RDKit |
| Molar Refractivity | 41.216800000000006 | RDKit |
