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2,6-Difluorobenzenesulfonyl Chloride
CAS: 60230-36-6 | C6H3ClF2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60230-36-6
Molecular Formula:
C6H3ClF2O2S
Molecular Mass:
212.60 g/mol
Names and Synonyms:
2,6-Difluorobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 2,6-difluoro-
2,6-Difluorobenzenesulfonyl chloride
2,6-Difluorobenzene-1-sulfonyl chloride
2,6-Difluorophenylsulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1c(F)cccc1F
InChI:
InChI=1S/C6H3ClF2O2S/c7-12(10,11)6-4(8)2-1-3-5(6)9/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 | 212.60 g/mol | CAS Common Chemistry |
| 212.60399999999998 g/mol | RDKit | |
| 211.951034456 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C=1C(F)=CC=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClF2O2S/c7-12(10,11)6-4(8)2-1-3-5(6)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=QXWAUQMMMIMLTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Difluorobenzenesulfonyl 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 | 1.8923000000000003 | RDKit |
| Molar Refractivity | 39.396800000000006 | RDKit |
