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Trifluoromethanesulfonyl Chloride
CAS: 421-83-0 | CClF3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
421-83-0
Molecular Formula:
CClF3O2S
Molecular Mass:
168.52 g/mol
Names and Synonyms:
Trifluoromethanesulfonyl Chloride
Methanesulfonyl chloride, trifluoro-
Trifluoromethanesulfonyl chloride
Trifluoromethylsulfonyl chloride
Triflyl chloride
Trifluoromethylsulfuryl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)C(F)(F)F
InChI:
InChI=1S/CClF3O2S/c2-8(6,7)1(3,4)5
Key Properties
Boiling Point
30.5 °C
CAS Common Chemistry
Melting Point
-26 °C
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 | 168.52 g/mol | CAS Common Chemistry |
| 168.52299999999997 g/mol | RDKit | |
| 167.92596258 g/mol | RDKit | |
| Boiling Point | 30.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/CClF3O2S/c2-8(6,7)1(3,4)5 | CAS Common Chemistry |
| InChI Key | InChIKey=GRGCWBWNLSTIEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -26 °C | CAS Common Chemistry |
| Name | Trifluoromethanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.0748000000000002 | RDKit |
| Molar Refractivity | 20.8278 | RDKit |
