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2-(Trifluoromethyl)Benzenesulfonyl Chloride
CAS: 776-04-5 | C7H4ClF3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
776-04-5
Molecular Formula:
C7H4ClF3O2S
Molecular Mass:
244.62 g/mol
Names and Synonyms:
2-(Trifluoromethyl)Benzenesulfonyl Chloride
Benzenesulfonyl chloride, 2-(trifluoromethyl)-
o-Toluenesulfonyl chloride, α,α,α-trifluoro-
2-(Trifluoromethyl)benzenesulfonyl chloride
2-(Trifluoromethyl)phenylsulfonyl chloride
2-(Trifluoromethyl)benzene-1-sulfonyl chloride
o-(Trifluoromethyl)benzenesulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1ccccc1C(F)(F)F
InChI:
InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-4-2-1-3-5(6)7(9,10)11/h1-4H
Key Properties
Boiling Point
123-126 °C @ Press: 5 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 | 244.62 g/mol | CAS Common Chemistry |
| 244.62099999999998 g/mol | RDKit | |
| 243.957262708 g/mol | RDKit | |
| Boiling Point | 123-126 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C=1C=CC=CC1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-4-2-1-3-5(6)7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ZIZGWNOAHUCACM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)benzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.6329000000000002 | RDKit |
| Molar Refractivity | 44.482800000000005 | RDKit |
