2-(2-thienyl)ethyl toluene-p-sulphonate
- Iupac Name：2-thiophen-2-ylethyl 4-methylbenzenesulfonate
- CAS No.: 40412-06-4
- Molecular Weight：282.372
- Modify Date.: 2022-11-25 01:18
- Introduction: Intermediate in the preparation of Rotigotine 2-(2-thienyl)ethyl toluene-p-sulphonate Supplier
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1. Names and Identifiers
- 1.1 Name
- 2-(2-thienyl)ethyl toluene-p-sulphonate
- 1.2 Synonyms
2-(2-Thienyl)ethyl Toluene-p-sulfonate 2-(2-thienyl)ethyl toluene-p-sulphonate 2-(2-Thienyl)ethyl tosylate 2-(2-thienyl)ethyl-4-Methybenzenesulfonate 2-(2-Thiophene)ethanol tosylate 2-(Thien-2-yl)ethyl 4-methylbenzenesulfonate 2-(thiophen-2-yl)ethyl 4-methylbenzenesulfonate 2-Thienylethyl p-toluenesulfonate 2-Thiophen-2-ylethyl 4-methylbenzenesulfonate 2-Thiopheneethanol p-toluenesulfonate 2-Thiopheneethanol Tosylate 2-Thiopheneethanol, 2-(4-methylbenzenesulfonate) 2-Thiopheneethanol, 4-methylbenzenesulfonate 4-Methyl-3-[2-(thiophen-2-yl)ethyl]benzene-1-sulfonate 4-Methylbenzenesulfonic acid 2-(2-thienyl)ethyl ester p-Toluenesulfonic Acid 2-(2-Thienyl)ethyl Ester
- 1.3 CAS No.
- 40412-06-4
- 1.4 CID
- 3682034
- 1.5 EINECS(EC#)
- 254-911-5
- 1.6 Molecular Formula
- C13H14O3S2 (isomer)
- 1.7 Inchi
- InChI=1S/C13H14O3S2/c1-11-4-6-13(7-5-11)18(14,15)16-9-8-12-3-2-10-17-12/h2-7,10H,8-9H2,1H3
- 1.8 InChkey
- HLPRKWVEMYDPAU-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=CS2
- 1.10 Isomers Smiles
- CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=CS2
2. Properties
- 2.1 Density
- 1.28
- 2.1 Melting point
- 30.0 to 34.0 deg-C
- 2.1 Boiling point
- 433.2°Cat760mmHg
- 2.1 Refractive index
- 1.586
- 2.1 Flash Point
- 215.8°C
- 2.1 Precise Quality
- 282.03800
- 2.1 PSA
- 79.99000
- 2.1 logP
- 4.08530
- 2.1 Appearance
- Off-white solid
- 2.2 Chemical Properties
- Off-White Solid
- 2.3 StorageTemp
- 0-10°C
3. Use and Manufacturing
- 3.1 Usage
- Intermediate in the preparation of Rotigotine 2-(2-thienyl)ethyl toluene-p-sulphonate Supplier
4. Safety and Handling
- 4.1 Specification
-
2-(2-Thienyl)ethyl 4-methylbenzenesulfonate (CAS No.40412-06-4), its synonyms are 2-Thiopheneethanol, 4-methylbenzenesulfonate ; 2-(2-Thienyl)ethyl toluene-p-sulphonate .
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
40412-06-4Total: 3 Synthesis Route
8. Computational chemical data
- Molecular Weight: 282.372g/mol
- Molecular Formula: C13H14O3S2
- Compound Is Canonicalized: True
- XLogP3-AA: 3.2
- Exact Mass: 282.03843665
- Monoisotopic Mass: 282.03843665
- Complexity: 340
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 80
- Heavy Atom Count: 18
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBwMABgAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAGgQAAAAADACk2AKyAYAAAAqEAiBCAHBDAMAgCBBIiBgAAIgIICKgERCAIAAkwAEoiAeAwAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==
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