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5-Chloro-2,4-Difluorobenzenesulfonyl Chloride
CAS: 13656-57-0 | C6H2Cl2F2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13656-57-0
Molecular Formula:
C6H2Cl2F2O2S
Molecular Mass:
247.05 g/mol
Names and Synonyms:
5-Chloro-2,4-Difluorobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 5-chloro-2,4-difluoro-
5-Chloro-2,4-difluorobenzenesulfonyl chloride
5-Chloro-2,4-difluorophenylsulfonyl chloride
2,4-Difluoro-5-chlorobenzenesulfonyl chloride
5-Chloro-2,4-difluorobenzene-1-sulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1cc(Cl)c(F)cc1F
InChI:
InChI=1S/C6H2Cl2F2O2S/c7-3-1-6(13(8,11)12)5(10)2-4(3)9/h1-2H
Key Properties
Boiling Point
97-98 °C @ Press: 3.5 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 | 247.05 g/mol | CAS Common Chemistry |
| 247.04899999999998 g/mol | RDKit | |
| 245.912062104 g/mol | RDKit | |
| Boiling Point | 97-98 °C @ Press: 3.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C1=CC(Cl)=C(F)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl2F2O2S/c7-3-1-6(13(8,11)12)5(10)2-4(3)9/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=XMNXVDULKLCZFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-2,4-difluorobenzenesulfonyl 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 | 2.5457 | RDKit |
| Molar Refractivity | 44.4068 | RDKit |
