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2,4,5-Trichlorobenzenesulfonyl Chloride
CAS: 15945-07-0 | C6H2Cl4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15945-07-0
Molecular Formula:
C6H2Cl4O2S
Molecular Mass:
279.96 g/mol
Names and Synonyms:
2,4,5-Trichlorobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 2,4,5-trichloro-
2,4,5-Trichlorobenzenesulfonyl chloride
2,4,5-Trichlorophenylsulfonyl chloride
NSC 26958
2,4,5-Trichlorobenzene-1-sulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1cc(Cl)c(Cl)cc1Cl
InChI:
InChI=1S/C6H2Cl4O2S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H
Key Properties
Boiling Point
138 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
65-67 °C
CAS Common Chemistry
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 | 279.96 g/mol | CAS Common Chemistry |
| 279.959 g/mol | RDKit | |
| 277.85296102399997 g/mol | RDKit | |
| Boiling Point | 138 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C1=CC(Cl)=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl4O2S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=WNVVRCKTQSCPAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-67 °C | CAS Common Chemistry |
| Name | 2,4,5-Trichlorobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.574300000000001 | RDKit |
| Molar Refractivity | 54.51080000000001 | RDKit |
