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Benzenesulfonyl Chloride
CAS: 98-09-9 | C6H5ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-09-9
Molecular Formula:
C6H5ClO2S
Molecular Mass:
176.62 g/mol
Names and Synonyms:
Benzenesulfonyl Chloride
Benzenesulfonyl chloride
Benzene sulfochloride
Benzenesulfonic chloride
Phenylsulfonyl chloride
NSC 2864
Benzene-1-sulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1ccccc1
InChI:
InChI=1S/C6H5ClO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H
Key Properties
Boiling Point
120 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
14.5 °C
CAS Common Chemistry
Density
1.38 g/cm³
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 | 176.62 g/mol | CAS Common Chemistry |
| 176.62400000000002 g/mol | RDKit | |
| 175.96987808 g/mol | RDKit | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.3842 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzenesulfonyl_chloride | CAS Common Chemistry |
| Boiling Point | 120 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=CSKNSYBAZOQPLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 14.5 °C | CAS Common Chemistry |
| Name | Benzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.6141 | RDKit |
| Molar Refractivity | 39.480800000000016 | RDKit |
