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3-Chloro-2-Fluorobenzenesulfonyl Chloride
CAS: 351003-48-0 | C6H3Cl2FO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
351003-48-0
Molecular Formula:
C6H3Cl2FO2S
Molecular Mass:
229.06 g/mol
Names and Synonyms:
3-Chloro-2-Fluorobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 3-chloro-2-fluoro-
3-Chloro-2-fluorobenzenesulfonyl chloride
3-Chloro-2-fluorobenzene-1-sulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1cccc(Cl)c1F
InChI:
InChI=1S/C6H3Cl2FO2S/c7-4-2-1-3-5(6(4)9)12(8,10)11/h1-3H
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 | 229.06 g/mol | CAS Common Chemistry |
| 229.059 g/mol | RDKit | |
| 227.921483916 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C=1C=CC=C(Cl)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2FO2S/c7-4-2-1-3-5(6(4)9)12(8,10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=LIRQNYQIFFLGIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-2-fluorobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.4066 | RDKit |
| Molar Refractivity | 44.448800000000006 | RDKit |
