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Molecule
1-[(2-Chloroethyl)Sulfonyl]-4-Methylbenzene
CAS: 22381-53-9 · C9H11ClO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22381-53-9
- Molecular Formula
- C9H11ClO2S
- Molecular Mass
- 218.70 g/mol
Identifiers
CAS Registry Number
22381-53-9
SMILES
Cc1ccc(S(=O)(=O)CCCl)cc1
InChI Key
KUAGAJLNIOIGRN-UHFFFAOYSA-N
InChI
InChI=1S/C9H11ClO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,6-7H2,1H3
Names and Synonyms
- 1-[(2-Chloroethyl)Sulfonyl]-4-Methylbenzene Systematic Name
- Benzene, 1-[(2-chloroethyl)sulfonyl]-4-methyl- Synonym
- Sulfone, 2-chloroethyl p-tolyl Synonym
- 1-[(2-Chloroethyl)sulfonyl]-4-methylbenzene Synonym
- p-Toluene 2-chloroethyl sulphone Synonym
- 1-Tosyl-2-chloroethane Synonym
- NSC 9012 Synonym
- 1-(2-Chloroethanesulfonyl)-4-methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.70 g/mol | CAS Common Chemistry |
| 218.70499999999998 g/mol | RDKit | |
| 218.705 g/mol | RDKit | |
| 218.695 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1)C)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H11ClO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KUAGAJLNIOIGRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22.5 °C | CAS Common Chemistry |
| Name | 1-[(2-Chloroethyl)sulfonyl]-4-methylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.00752 | RDKit |
| 2.0075 | RDKit | |
| Molar Refractivity | 53.95180000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 218.016828272 g/mol | RDKit |
| Boiling Point | 140 °C @ 1.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 218.70 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11ClO2S.
