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Davicil
CAS: 13108-52-6 | C6H3Cl4NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13108-52-6
Molecular Formula:
C6H3Cl4NO2S
Molecular Mass:
294.97 g/mol
Names and Synonyms:
Davicil
Pyridine, 2,3,5,6-tetrachloro-4-(methylsulfonyl)-
2,3,5,6-Tetrachloro-4-(methylsulfonyl)pyridine
Dowicil S 13
4-(Methylsulfonyl)-2,3,5,6-tetrachloropyridine
SA 1013
Dowco 282
Densil S 100
TCMS pyridine
Densil S 25
Densil S
Algophase
Algophase PH025/d
2,3,5,6-Tetrachloro-4-(methanesulfonyl)-pyridine
Tetrachloro-4-methylsulfonylpyridine
2,3,5,6-Tetrachloro-4-(methylsulphonyl) pyridine
Identifiers:
SMILES:
CS(=O)(=O)c1c(Cl)c(Cl)nc(Cl)c1Cl
InChI:
InChI=1S/C6H3Cl4NO2S/c1-14(12,13)4-2(7)5(9)11-6(10)3(4)8/h1H3
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 | 294.97 g/mol | CAS Common Chemistry |
| 294.97400000000005 g/mol | RDKit | |
| 292.863860056 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Davicil | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(C=1C(Cl)=C(Cl)N=C(Cl)C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl4NO2S/c1-14(12,13)4-2(7)5(9)11-6(10)3(4)8/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NMCCNOZOBBWFMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,5,6-Tetrachloro-4-(methylsulfonyl)pyridine | CAS Common Chemistry |
| Davicil | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.03 Ų | RDKit |
| LogP | 3.098700000000001 | RDKit |
| Molar Refractivity | 57.38680000000001 | RDKit |
