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2,3,4-Trifluorobenzenesulfonyl Chloride
CAS: 175278-08-7 | C6H2ClF3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175278-08-7
Molecular Formula:
C6H2ClF3O2S
Molecular Mass:
230.59 g/mol
Names and Synonyms:
2,3,4-Trifluorobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 2,3,4-trifluoro-
2,3,4-Trifluorobenzenesulfonyl chloride
2,3,4-Trifluorobenzene-1-sulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1ccc(F)c(F)c1F
InChI:
InChI=1S/C6H2ClF3O2S/c7-13(11,12)4-2-1-3(8)5(9)6(4)10/h1-2H
Key Properties
Melting Point
122-124 °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 | 230.59 g/mol | CAS Common Chemistry |
| 230.59399999999997 g/mol | RDKit | |
| 229.941612644 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(F)C(F)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2ClF3O2S/c7-13(11,12)4-2-1-3(8)5(9)6(4)10/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=XFTDZYFHXRZLEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-124 °C | CAS Common Chemistry |
| Name | 2,3,4-Trifluorobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.0314 | RDKit |
| Molar Refractivity | 39.354800000000004 | RDKit |
