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Molecule
Trifluoromethanesulfonyl Chloride
CAS: 421-83-0 · CClF3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 421-83-0
- Molecular Formula
- CClF3O2S
- Molecular Mass
- 168.52 g/mol
Identifiers
CAS Registry Number
421-83-0
SMILES
O=S(=O)(Cl)C(F)(F)F
InChI Key
GRGCWBWNLSTIEN-UHFFFAOYSA-N
InChI
InChI=1S/CClF3O2S/c2-8(6,7)1(3,4)5
Names and Synonyms
- Trifluoromethanesulfonyl Chloride Common Name
- Methanesulfonyl chloride, trifluoro- Synonym
- Trifluoromethanesulfonyl chloride Synonym
- Trifluoromethylsulfonyl chloride Synonym
- Triflyl chloride Synonym
- Trifluoromethylsulfuryl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.52 g/mol | CAS Common Chemistry |
| 168.52299999999997 g/mol | RDKit | |
| 168.523 g/mol | RDKit | |
| 168.513 g/mol | chempirical lib | |
| 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 |
| 1.0748 | RDKit | |
| Molar Refractivity | 20.8278 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 167.92596258 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 168.52 g/mol. Edit any field — others recompute live.
