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Benzenesulfenyl Chloride
CAS: 931-59-9 | C6H5ClS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
931-59-9
Molecular Formula:
C6H5ClS
Molecular Mass:
144.63 g/mol
Names and Synonyms:
Benzenesulfenyl Chloride
Benzenesulfenyl chloride
Benzene, (chlorothio)-
Phenyl chloro sulfide
Phenylsulfenyl chloride
Phenylsulphenyl chloride
(Chlorothio)benzene
(Chlorosulfanyl)benzene
Identifiers:
SMILES:
ClSc1ccccc1
InChI:
InChI=1S/C6H5ClS/c7-8-6-4-2-1-3-5-6/h1-5H
Key Properties
Boiling Point
73-75 °C @ Press: 9 Torr
CAS Common Chemistry
Density
1.26 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 | 144.63 g/mol | CAS Common Chemistry |
| 144.626 g/mol | RDKit | |
| 143.98004884 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.255 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 73-75 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | ClSC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClS/c7-8-6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=JWUKZUIGOJBEPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfenyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.932500000000001 | RDKit |
| Molar Refractivity | 38.152000000000015 | RDKit |
