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Molecule
Benzenesulfenyl Chloride
CAS: 931-59-9 · C6H5ClS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 931-59-9
- Molecular Formula
- C6H5ClS
- Molecular Mass
- 144.63 g/mol
Identifiers
CAS Registry Number
931-59-9
SMILES
ClSc1ccccc1
InChI Key
JWUKZUIGOJBEPC-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClS/c7-8-6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Benzenesulfenyl Chloride Synonym
- Benzenesulfenyl chloride Synonym
- Benzene, (chlorothio)- Synonym
- Phenyl chloro sulfide Synonym
- Phenylsulfenyl chloride Synonym
- Phenylsulphenyl chloride Synonym
- (Chlorothio)benzene Synonym
- (Chlorosulfanyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.63 g/mol | CAS Common Chemistry |
| 144.626 g/mol | RDKit | |
| 146.509 g/mol | chempirical lib | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.255 g/cm3 @ 20 °C | 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 |
| 2.9325 | RDKit | |
| Molar Refractivity | 38.152000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 143.98004884 g/mol | RDKit |
| Boiling Point | 73-75 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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.
External Resources
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MW = 144.63 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5ClS.
