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Molecule
[(2-Chloroethyl)Sulfonyl]Benzene
CAS: 938-09-0 · C8H9ClO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 938-09-0
- Molecular Formula
- C8H9ClO2S
- Molecular Mass
- 204.68 g/mol
Identifiers
CAS Registry Number
938-09-0
SMILES
O=S(=O)(CCCl)c1ccccc1
InChI Key
NUJGORANFDSMOL-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,6-7H2
Names and Synonyms
- [(2-Chloroethyl)Sulfonyl]Benzene Synonym
- Benzene, [(2-chloroethyl)sulfonyl]- Synonym
- Sulfone, 2-chloroethyl phenyl Synonym
- [(2-Chloroethyl)sulfonyl]benzene Synonym
- 2-(Phenylsulfonyl)ethyl chloride Synonym
- 2-Chloroethyl phenyl sulfone Synonym
- Phenyl β-chloroethyl sulfone Synonym
- β-Chloroethyl phenyl sulfone Synonym
- 2-Chloro-1-(phenylsulfonyl)ethane Synonym
- 1-Chloro-2-(phenylsulfonyl)ethane Synonym
- (2-Chloroethanesulfonyl)benzene Synonym
- NSC 145234 Synonym
- NSC 207409 Synonym
- NSC 236821 Synonym
- (2-Chloroethylsulfonyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.68 g/mol | CAS Common Chemistry |
| 204.67800000000003 g/mol | RDKit | |
| 204.678 g/mol | RDKit | |
| 204.668 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NUJGORANFDSMOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | [(2-Chloroethyl)sulfonyl]benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.6991 | RDKit |
| Molar Refractivity | 49.214800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 204.001178208 g/mol | RDKit |
| Boiling Point | 168-174 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 204.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9ClO2S.
