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2-(2-Thienyl)ethyl 4-methylbenzenesulfonate
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Name

2-(2-Thienyl)ethyl 4-methylbenzenesulfonate

 EINECS 254-911-5
CAS No. 40412-06-4 Density 1.28 g/cm3
PSA 79.99000 LogP 4.08530
Solubility N/A Melting Point N/A
Formula C13H14O3S2 Boiling Point 433.2 °C at 760 mmHg
Molecular Weight 282.384 Flash Point 215.8 °C
Transport Information N/A Appearance Off-white solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 40412-06-4 (2-(2-thienyl)ethyl toluene-p-sulphonate) Hazard Symbols N/A
Synonyms

2-(2-Thienyl)ethyl toluene-p-sulfonate;2-(2-Thienyl)ethyl tosylate;2-(2-Thiophene)ethanol tosylate;2-(Thien-2-yl)ethyl 4-methylbenzenesulfonate;2-Thiophene ethanol tosylate;2-Thiopheneethanol p-toluenesulfonate;2-Thiopheneethanol,2-(4-methylbenzenesulfonate);

Article Data 26

2-(2-Thienyl)ethyl 4-methylbenzenesulfonate Synthetic route

5402-55-1

2-thiophenethanol

98-59-9

p-toluenesulfonyl chloride

40412-06-4

2-(2-thienyl)ethyl tosylate

Conditions
ConditionsYield
With triethylamine at 35℃; Cooling with ice;98%
With triethylamine In toluene at 5 - 30℃; for 20.8333h; Product distribution / selectivity;96.37%
With triethylamine In dichloromethane at -5 - 20℃; for 2h;96.5%
5402-55-1

2-thiophenethanol

104-15-4

toluene-4-sulfonic acid

40412-06-4

2-(2-thienyl)ethyl tosylate

Conditions
ConditionsYield
With triethylamine In di-isopropyl ether at 20℃; for 50h;86%
With ferric nitrate In 1,2-dichloro-ethane Reagent/catalyst; Reflux;78%
7732-18-5

water

98-59-9

p-toluenesulfonyl chloride

40412-06-4

2-(2-thienyl)ethyl tosylate

Conditions
ConditionsYield
With potassium hydrogensulfate In pyridine
57382-97-5

ethyl thiophen-2-ylacetate

40412-06-4

2-(2-thienyl)ethyl tosylate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: lithium aluminium tetrahydride / tetrahydrofuran / Inert atmosphere
2: pyridine / Inert atmosphere
View Scheme
40412-06-4

2-(2-thienyl)ethyl tosylate

141109-16-2

α-amino-(2-chlorophenyl)acetic acid methyl ester

(S)-(+)-α-(2-thienylethylamino)-α-(2-chlorophenyl)acetic acid methyl ester hydrochloride

Conditions
ConditionsYield
Stage #1: 2-(2-thienyl)ethyl tosylate; α-amino-(2-chlorophenyl)acetic acid methyl ester With sodium hydrogencarbonate In acetonitrile at 60 - 70℃; for 48h;
Stage #2: With hydrogenchloride In acetone at -5℃; for 2h; Temperature; Solvent; Reagent/catalyst;		96.61%
40412-06-4

2-(2-thienyl)ethyl tosylate

C17H15Cl2NO4

C23H21Cl2NO4S

Conditions
ConditionsYield
With triethylamine In acetonitrile Reflux;95%
40412-06-4

2-(2-thienyl)ethyl tosylate

213018-92-9

(S)-methyl 2-amino-2-(2-chlorophenyl)acetate hydrochloride salt

(S)-(+)-α-(2-thienylethylamino)-α-(2-chlorophenyl)acetic acid methyl ester hydrochloride

Conditions
ConditionsYield
Stage #1: (S)-methyl 2-amino-2-(2-chlorophenyl)acetate hydrochloride salt With sodium carbonate In water at 20℃; Green chemistry;
Stage #2: 2-(2-thienyl)ethyl tosylate With dipotassium hydrogenphosphate In water at 70 - 95℃; for 11h; Green chemistry;
Stage #3: With hydrogenchloride In water; ethyl acetate at 20℃; pH=1.5; Solvent; Temperature; Reagent/catalyst; Green chemistry;		92%
Stage #1: 2-(2-thienyl)ethyl tosylate; (S)-methyl 2-amino-2-(2-chlorophenyl)acetate hydrochloride salt With triethylamine at 78 - 82℃; for 8 - 10h;
Stage #2: With hydrogenchloride In isopropyl alcohol Product distribution / selectivity;		42%
40412-06-4

2-(2-thienyl)ethyl tosylate

101470-23-9

Desthienyl-Rotigotine

99755-59-6

rotigotine

Conditions
ConditionsYield
With sodium carbonate In 5,5-dimethyl-1,3-cyclohexadiene at 140℃; for 24h;92%
With sodium sulfite In 5,5-dimethyl-1,3-cyclohexadiene for 48h; Reflux;2.8 kg
With sodium sulfite In 5,5-dimethyl-1,3-cyclohexadiene for 48h; Concentration; Time; Reagent/catalyst; Reflux; Industrial scale;3.06 kg
40412-06-4

2-(2-thienyl)ethyl tosylate

141109-14-0

methyl (S)-(+)-2-amino-2-(2-chlorophenyl)acetate

(S)-(+)-α-(2-thienylethylamino)-α-(2-chlorophenyl)acetic acid methyl ester hydrochloride

Conditions
ConditionsYield
Stage #1: 2-(2-thienyl)ethyl tosylate; methyl (S)-(+)-2-amino-2-(2-chlorophenyl)acetate With sodium hydrogencarbonate; potassium iodide In acetonitrile at 85℃; for 27h;
Stage #2: With hydrogenchloride In water at 20℃; for 2h;		91%
Stage #1: 2-(2-thienyl)ethyl tosylate; methyl (S)-(+)-2-amino-2-(2-chlorophenyl)acetate With potassium dihydrogen phosphate trihydrate In water at 45 - 100℃; for 15h;
Stage #2: With hydrogenchloride at 0 - 3℃; for 1h; pH=1.2 - 1.5;		89%
Stage #1: 2-(2-thienyl)ethyl tosylate; methyl (S)-(+)-2-amino-2-(2-chlorophenyl)acetate With dipotassium hydrogenphosphate In acetic acid tert-butyl ester at 92.5℃; for 30h;
Stage #2: With hydrogenchloride In water; ethyl acetate at 12.5℃; for 0.416667h; Product distribution / selectivity;		66.3%
40412-06-4

2-(2-thienyl)ethyl tosylate

677-22-5

tert-butylmagnesium chloride

2-(3,3-dimethylbutyl)thiophene

Conditions
ConditionsYield
With copper(l) chloride In tetrahydrofuran at 20℃; for 1h; Inert atmosphere;87%

2-(2-Thienyl)ethyl 4-methylbenzenesulfonate Specification

This chemical is called 2-(2-Thienyl)ethyl toluene-p-sulphonate, and it's also named as 2-thiophen-2-ylethyl 4-methylbenzenesulfonate. With the molecular formula of C13H14O3S2, its molecular weight is 282.38. The CAS registry number of this chemical is 40412-06-4.   

Other characteristics of the 2-(2-Thienyl)ethyl toluene-p-sulphonate can be summarised as followings: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 79.99 Å2; (7)Index of Refraction: 1.586; (8)Molar Refractivity: 74.04 cm3; (9)Molar Volume: 220.5 cm3; (10)Polarizability: 29.35×10-24cm3; (11)Surface Tension: 48 dyne/cm; (12)Density: 1.28 g/cm3; (13)Flash Point: 215.8 °C; (14)Enthalpy of Vaporization: 66.25 kJ/mol; (15)Boiling Point: 433.2 °C at 760 mmHg; (16)Vapour Pressure: 2.64E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=S(=O)(OCCc1sccc1)c2ccc(cc2)C
2.InChI: InChI=1/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
3.InChIKey: HLPRKWVEMYDPAU-UHFFFAOYAQ

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