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3,4-Dichlorophenylmethanesulfonyl Chloride
CAS: 85952-30-3 | C7H5Cl3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85952-30-3
Molecular Formula:
C7H5Cl3O2S
Molecular Mass:
259.54 g/mol
Names and Synonyms:
3,4-Dichlorophenylmethanesulfonyl Chloride
Benzenemethanesulfonyl chloride, 3,4-dichloro-
3,4-Dichlorobenzenemethanesulfonyl chloride
3,4-Dichlorophenylmethanesulfonyl chloride
1-(3,4-Dichlorophenyl)methanesulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)Cc1ccc(Cl)c(Cl)c1
InChI:
InChI=1S/C7H5Cl3O2S/c8-6-2-1-5(3-7(6)9)4-13(10,11)12/h1-3H,4H2
Key Properties
Melting Point
67-69 °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 | 259.54 g/mol | CAS Common Chemistry |
| 259.541 g/mol | RDKit | |
| 257.90758344 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)CC1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl3O2S/c8-6-2-1-5(3-7(6)9)4-13(10,11)12/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DRYGYFAFCNDLEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-69 °C | CAS Common Chemistry |
| Name | 3,4-Dichlorophenylmethanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.062000000000001 | RDKit |
| Molar Refractivity | 54.938800000000015 | RDKit |
