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Cas Database |
| Name |
Thiophene-3-ethanol |
EINECS | 237-434-7 |
| CAS No. | 13781-67-4 | Density | 1.173 g/cm3 |
| PSA | 48.47000 | LogP | 1.28290 |
| Solubility | Sparingly soluble in water(0.059 g/L at 25°C). | Melting Point |
N/A |
| Formula | C6H8OS | Boiling Point | 223.612 °C at 760 mmHg |
| Molecular Weight | 128.195 | Flash Point | 92.778 °C |
| Transport Information | N/A | Appearance | Clear colorless to yellowish-brown liquid |
| Safety | 23-24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2-(3-Thienyl)-1-ethanol;2-(3-Thienyl)ethanol;2-(Thiophen-3-yl)ethanol;3-(2-Hydroxyethyl)thiophene;3-Thiopheneethanol; |
Article Data | 18 |
Thiophene-3-ethanol Synthetic route
- 6964-21-2
thiophen-3-yl-acetic acid
- 13781-67-4
3-(2-hydroxyethyl)thiophene
| Conditions | Yield |
|---|---|
| Stage #1: thiophen-3-yl-acetic acid With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 2h; Stage #2: With water In tetrahydrofuran; ethyl acetate | 99% |
| With lithium aluminium tetrahydride | 98% |
| With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 3h; Schlenk technique; Inert atmosphere; | 98% |
- 58414-52-1
thiophen-3-yl-acetic acid methyl ester
- 13781-67-4
3-(2-hydroxyethyl)thiophene
| Conditions | Yield |
|---|---|
| Stage #1: thiophen-3-yl-acetic acid methyl ester With 1,1,3,3-Tetramethyldisiloxane; vanadium(V) oxytriisopropoxide In toluene at 100℃; for 26h; Inert atmosphere; Sealed tube; Stage #2: With tetrabutyl ammonium fluoride In tetrahydrofuran; toluene for 2h; Inert atmosphere; | 74% |
| In tetrahydrofuran; water; ethyl acetate |
| Conditions | Yield |
|---|---|
| Stage #1: 3-Bromothiophene With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.25h; Stage #2: ethyleneglycol sulfate In tetrahydrofuran; hexane at -78 - 20℃; Stage #3: With sulfuric acid In tetrahydrofuran; hexane for 4h; Heating; Further stages.; | 53% |
| Conditions | Yield |
|---|---|
| With diethyl ether at -70℃; | |
| In tetrahydrofuran; diethyl ether at -70 - 20℃; for 1h; |
- 13781-67-4
3-(2-hydroxyethyl)thiophene
- 124-63-0
methanesulfonyl chloride
- 114896-64-9
3-thiopheneethanol methanesulfonate (ester)
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at 0℃; for 0.5h; | 100% |
| With triethylamine In dichloromethane at 0℃; for 0.25h; | 99% |
| With triethylamine In dichloromethane at 0℃; for 0.25h; | 99% |
- 13781-67-4
3-(2-hydroxyethyl)thiophene
- 98-59-9
p-toluenesulfonyl chloride
- 40412-09-7
2-(thiophen-3-yl)ethyl 4-methylbenzenesulfonate
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane | 100% |
| With triethylamine In toluene at 0 - 35℃; for 12h; | 93% |
| With triethylamine In dichloromethane at 0 - 20℃; for 5h; | 90% |
- 13781-67-4
3-(2-hydroxyethyl)thiophene
- 90-14-2
1-Iodonaphthalene
- 960395-49-7
3-(2-(naphthalen-1-yloxy)ethyl)thiophene
| Conditions | Yield |
|---|---|
| With copper(l) iodide; 3,4,7,8-Tetramethyl-o-phenanthrolin; caesium carbonate In toluene at 110℃; for 24h; | 99% |
- 13781-67-4
3-(2-hydroxyethyl)thiophene
- 555-16-8
4-nitrobenzaldehdye
- 1220970-39-7
5,7-dihydro-7-(4-nitrophenyl)-4H-thieno[2,3-c]pyran
| Conditions | Yield |
|---|---|
| With bismuth(lll) trifluoromethanesulfonate; water In toluene at 80℃; oxa Pictet-Spengler reaction; | 99% |
- 13781-67-4
3-(2-hydroxyethyl)thiophene
- 105-07-7
4-cyanobenzaldehyde
- 1220970-41-1
4-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)benzonitrile
| Conditions | Yield |
|---|---|
| With bismuth(lll) trifluoromethanesulfonate; water In toluene at 80℃; oxa Pictet-Spengler reaction; | 99% |
Thiophene-3-ethanol Specification
The 3-Thiopheneethanol, with the CAS registry number 13781-67-4, is also known as 2-(3-Thienyl)ethanol. It belongs to the product categories of Heterocycles; Thiophens; Functional Materials; Reagents for Conducting Polymer Research; Thiophene Derivatives (for Conduting Polymer Research); Thiophen. Its EINECS registry number is 237-434-7. This chemical's molecular formula is C6H8OS and molecular weight is 128.19. What's more, its IUPAC name is called 2-Thiophen-3-ylethanol. It should be stored in a cool, dry and well-ventilated place at normal temperature.
Physical properties about 3-Thiopheneethanol are: (1)ACD/LogP: 1.197; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.20; (4)ACD/LogD (pH 7.4): 1.20; (5)ACD/BCF (pH 5.5): 4.78; (6)ACD/BCF (pH 7.4): 4.78; (7)ACD/KOC (pH 5.5): 106.68; (8)ACD/KOC (pH 7.4): 106.68; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 48.47 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 35.721 cm3; (15)Molar Volume: 109.236 cm3; (16)Polarizability: 14.161×10-24 cm3; (17)Surface Tension: 45.535 dyne/cm; (18)Density: 1.174 g/cm3; (19)Flash Point: 92.778 °C; (20)Enthalpy of Vaporization: 48.63 kJ/mol; (21)Boiling Point: 223.612 °C at 760 mmHg ; (22)Vapour Pressure: 0.055 mmHg at 25 °C.
Preparation of 3-Thiopheneethanol: this chemical can be prepared by thiophen-3-yl-acetic acid. This reaction needs reagent LiAlH4. The yield is 89 %.
Uses of 3-Thiopheneethanol: it is used to produce other chemicals. For example, it can react with toluene-4-sulfonyl chloride to get 1-thiophen-3-yl-2-(toluene-4-sulfonyloxy)-ethane. The reaction occurs with reagent Et3N and solvent CH2Cl2. The yield is 100 %.
When you are dealing with this chemical, you should be very careful. You can not breathe the gas/fumes/vapour/spray. You should avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1) SMILES: OCCc1ccsc1
(2) InChI: InChI=1S/C6H8OS/c7-3-1-6-2-4-8-5-6/h2,4-5,7H,1,3H2
(3) InChIKey: YYPNNBPPDFTQFX-UHFFFAOYSA-N
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