Back to Search
2,6-Dichloro-4-(Trifluoromethyl)Benzenesulfonyl Chloride
CAS: 175205-76-2 | C7H2Cl3F3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175205-76-2
Molecular Formula:
C7H2Cl3F3O2S
Molecular Mass:
313.51 g/mol
Names and Synonyms:
2,6-Dichloro-4-(Trifluoromethyl)Benzenesulfonyl Chloride
Benzenesulfonyl chloride, 2,6-dichloro-4-(trifluoromethyl)-
2,6-Dichloro-4-(trifluoromethyl)benzenesulfonyl chloride
2,6-Dichloro-4-trifluoromethylbenzenesulfonyl chloride
2,6-Dichloro-4-(trifluoromethyl)phenylsulfonyl chloride
2,6-Dichloro-4-(trifluoromethyl)benzene-1-sulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChI:
InChI=1S/C7H2Cl3F3O2S/c8-4-1-3(7(11,12)13)2-5(9)6(4)16(10,14)15/h1-2H
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 | 313.51 g/mol | CAS Common Chemistry |
| 313.51099999999997 g/mol | RDKit | |
| 311.87931800399997 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H2Cl3F3O2S/c8-4-1-3(7(11,12)13)2-5(9)6(4)16(10,14)15/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=MRGIKDMKHORAMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Dichloro-4-(trifluoromethyl)benzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.9397 | RDKit |
| Molar Refractivity | 54.5028 | RDKit |
