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Molecule
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
Identifiers
CAS Registry Number
13108-52-6
SMILES
CS(=O)(=O)c1c(Cl)c(Cl)nc(Cl)c1Cl
InChI Key
NMCCNOZOBBWFMN-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl4NO2S/c1-14(12,13)4-2(7)5(9)11-6(10)3(4)8/h1H3
Names and Synonyms
- Davicil Common Name
- Pyridine, 2,3,5,6-tetrachloro-4-(methylsulfonyl)- Synonym
- 2,3,5,6-Tetrachloro-4-(methylsulfonyl)pyridine Synonym
- Dowicil S 13 Synonym
- 4-(Methylsulfonyl)-2,3,5,6-tetrachloropyridine Synonym
- SA 1013 Synonym
- Dowco 282 Synonym
- Densil S 100 Synonym
- TCMS pyridine Synonym
- Densil S 25 Synonym
- Densil S Synonym
- Algophase Synonym
- Algophase PH025/d Synonym
- 2,3,5,6-Tetrachloro-4-(methanesulfonyl)-pyridine Synonym
- Tetrachloro-4-methylsulfonylpyridine Synonym
- 2,3,5,6-Tetrachloro-4-(methylsulphonyl) pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.97 g/mol | CAS Common Chemistry |
| 294.97400000000005 g/mol | RDKit | |
| 294.974 g/mol | RDKit | |
| 294.955 g/mol | chempirical lib | |
| 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 |
| 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 |
| 3.0987 | RDKit | |
| 3.25 | chempirical lib | |
| Molar Refractivity | 57.38680000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 292.863860056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 294.97 g/mol. Edit any field — others recompute live.
