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2-Fluoro-4-Methylbenzenesulfonyl Chloride
CAS: 518070-29-6 | C7H6ClFO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
518070-29-6
Molecular Formula:
C7H6ClFO2S
Molecular Mass:
208.64 g/mol
Names and Synonyms:
2-Fluoro-4-Methylbenzenesulfonyl Chloride
Benzenesulfonyl chloride, 2-fluoro-4-methyl-
2-Fluoro-4-methylbenzenesulfonyl chloride
2-Fluoro-4-methylbenzene-1-sulfonyl chloride
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)Cl)c(F)c1
InChI:
InChI=1S/C7H6ClFO2S/c1-5-2-3-7(6(9)4-5)12(8,10)11/h2-4H,1H3
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 | 208.64 g/mol | CAS Common Chemistry |
| 208.641 g/mol | RDKit | |
| 207.976106332 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(C=C1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClFO2S/c1-5-2-3-7(6(9)4-5)12(8,10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SDBFDPOFXLVGQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-4-methylbenzenesulfonyl 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 | 2.06162 | RDKit |
| Molar Refractivity | 44.17580000000001 | RDKit |
