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CAS No.: | 40412-06-4 |
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Name: | 2-(2-thienyl)ethyl toluene-p-sulphonate |
Article Data: | 26 |
Molecular Structure: | |
Formula: | C13H14O3S2 |
Molecular Weight: | 282.384 |
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); |
EINECS: | 254-911-5 |
Density: | 1.28 g/cm3 |
Boiling Point: | 433.2 °C at 760 mmHg |
Flash Point: | 215.8 °C |
Appearance: | Off-white solid |
PSA: | 79.99000 |
LogP: | 4.08530 |
Conditions | Yield |
---|---|
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% |
Conditions | Yield |
---|---|
With triethylamine In di-isopropyl ether at 20℃; for 50h; | 86% |
With ferric nitrate In 1,2-dichloro-ethane Reagent/catalyst; Reflux; | 78% |
Conditions | Yield |
---|---|
With potassium hydrogensulfate In pyridine |
ethyl thiophen-2-ylacetate
2-(2-thienyl)ethyl tosylate
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / Inert atmosphere 2: pyridine / Inert atmosphere View Scheme |
2-(2-thienyl)ethyl tosylate
α-amino-(2-chlorophenyl)acetic acid methyl ester
Conditions | Yield |
---|---|
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% |
Conditions | Yield |
---|---|
With triethylamine In acetonitrile Reflux; | 95% |
2-(2-thienyl)ethyl tosylate
(S)-methyl 2-amino-2-(2-chlorophenyl)acetate hydrochloride salt
Conditions | Yield |
---|---|
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% |
Conditions | Yield |
---|---|
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 |
2-(2-thienyl)ethyl tosylate
methyl (S)-(+)-2-amino-2-(2-chlorophenyl)acetate
Conditions | Yield |
---|---|
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% |
2-(2-thienyl)ethyl tosylate
tert-butylmagnesium chloride
Conditions | Yield |
---|---|
With copper(l) chloride In tetrahydrofuran at 20℃; for 1h; Inert atmosphere; | 87% |
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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