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Molecule
2-Chloroethyl P-Toluenesulfonate
CAS: 80-41-1 · C9H11ClO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-41-1
- Molecular Formula
- C9H11ClO3S
- Molecular Mass
- 234.70 g/mol
Identifiers
CAS Registry Number
80-41-1
SMILES
Cc1ccc(S(=O)(=O)OCCCl)cc1
InChI Key
ZXNMIUJDTOMBPV-UHFFFAOYSA-N
InChI
InChI=1S/C9H11ClO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3
Names and Synonyms
- 2-Chloroethyl P-Toluenesulfonate Systematic Name
- Ethanol, 2-chloro-, 1-(4-methylbenzenesulfonate) Synonym
- Ethanol, 2-chloro-, 4-methylbenzenesulfonate Synonym
- Ethanol, 2-chloro-, p-toluenesulfonate Synonym
- 2-Chloroethanol p-toluenesulfonate Synonym
- 2-Chloroethyl p-toluenesulfonate Synonym
- 2-Chloroethyl p-tosylate Synonym
- β-Chloroethyl p-toluenesulfonate Synonym
- 2-Chloroethyl tosylate Synonym
- 2-(p-Toluenesulfonyloxy)ethyl chloride Synonym
- 2-Chloroethyl 4-methylbenzenesulfonate Synonym
- 2-Chloroethanol tosylate Synonym
- 2-Tosyloxyethyl chloride Synonym
- β-Chloroethyl tosylate Synonym
- 2-Chloro-1-(p-toluenesulfonyl)ethane Synonym
- NSC 6079 Synonym
- Toluene-4-sulfonic acid 2-chloroethyl ester Synonym
- p-Toluenesulfonic acid 2-chloroethyl ester Synonym
- 2-Chloroethyl 4-methylbenzene-1-sulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.70 g/mol | CAS Common Chemistry |
| 234.70399999999998 g/mol | RDKit | |
| 234.704 g/mol | RDKit | |
| 234.694 g/mol | chempirical lib | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.361 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(OCCCl)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11ClO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXNMIUJDTOMBPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22.5-23.0 °C | CAS Common Chemistry |
| Name | 2-Chloroethyl p-toluenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.9391200000000002 | RDKit |
| 1.9391 | RDKit | |
| Molar Refractivity | 55.03680000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 234.011742892 g/mol | RDKit |
| Boiling Point | 210 °C @ 21 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 |
|---|
200 ppm
180
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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.
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MW = 234.70 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
