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Home> Encyclopedia >Other Organic Chemicals>Pharmaceutical Intermediates>Organic Intermediate
2-(2-thienyl)ethyl toluene-p-sulphonate structure
2-(2-thienyl)ethyl toluene-p-sulphonate structure

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 View more+
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

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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