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| CAS No.: | 88-15-3 |
|---|---|
| Name: | 2-Acetylthiophene |
| Molecular Structure: | |
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|
|
| Formula: | C6H6OS |
| Molecular Weight: | 126.179 |
| Synonyms: | Ethanone, 1- (2-thienyl)-;2-Acetothienone;ethanone, 1-(2-thienyl)-;1-thiophen-2-ylethanone;1-(2-thienyl)ethanone;alpha-Acetylthiophene;5-17-09-00387 (Beilstein Handbook Reference);2-Acetothiophene;Ketone, methyl 2-thienyl;2-Thienyl methyl ketone;Methyl 2-thienyl ketone; |
| EINECS: | 201-804-6 |
| Density: | 1.142 g/cm3 |
| Melting Point: | 10-11 °C(lit.) |
| Boiling Point: | 212.6 °C at 760 mmHg |
| Flash Point: | 82.4 °C |
| Solubility: | Insoluble in water. |
| Appearance: | clear colorless to slightly yellow liquid |
| Hazard Symbols: |
 T,  Xi,  Xn
|
| Risk Codes: | 25-23/24/25-20/21/22 |
| Safety: | 45-38-36/37/39-28-36 |
| Transport Information: | UN 2810 6.1/PG 2 |
| PSA: | 45.31000 |
| LogP: | 1.95070 |
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| Conditions | Yield |
|---|---|
| Stage #1: thiophene; acetic acid With trifluoroacetic anhydride In dichloromethane at 20℃; for 0.25h; Stage #2: With trifluorormethanesulfonic acid In dichloromethane at 20℃; for 1h; | 100% |
| With pyridin-2-yl trifluoromethanesulfonate; trifluoroacetic acid for 4h; Heating; | 99% |
| With trifluoromethylsulfonic anhydride at 20℃; for 0.0333333h; Friedel-Crafts acylation; | 98% |
- 115510-91-3
1-(thien-2-yl)ethanol
- 88-15-3
2-Acetylthiophene
| Conditions | Yield |
|---|---|
| With methanol; tetrachloromethane; bis(acetylacetonate)oxovanadium at 175℃; for 6h; Inert atmosphere; Autoclave; | 100% |
| With basolite C300; 9-azabicyclo<3.3.1>nonane-N-oxyl; oxygen In 1,2-dichloro-ethane at 20℃; for 15h; Green chemistry; | 98% |
| With sulfuric acid; dihydrogen peroxide; sodium bromide In 1,4-dioxane; water at 70℃; Flow reactor; Green chemistry; | 96% |
| Conditions | Yield |
|---|---|
| With scandium tris(trifluoromethanesulfonate) In acetonitrile for 0.25h; Friedel-Crafts Acylation; Inert atmosphere; Microwave irradiation; Heating; Green chemistry; | 99% |
| With phosphorus pentoxide; acetic acid In 1,2-dichloro-ethane at 85℃; for 8.5h; Reagent/catalyst; Solvent; Temperature; | 99.4% |
| With nano-sulfated titania at 50℃; for 30h; Friedel Crafts acylation; neat (no solvent); | 95% |
| Conditions | Yield |
|---|---|
| With aluminum (III) chloride In ethyl acetate at 20℃; for 2.66667h; Cooling with ice; | 98% |
| With ytterbium(III) triflate In nitromethane at 20℃; for 4h; Friedel-Crafts acylation; | 92% |
| With benzyltributylammonium tetrachloroferrate at 50℃; for 0.0333333h; Friedel-Crafts reaction; | 90% |
- 188290-36-0
thiophene
- 2040-01-9
2',3',4',5',6'-pentamethylacetophenone
A
- 88-15-3
2-Acetylthiophene
B
- 700-12-9
pentamethylbenzene,
| Conditions | Yield |
|---|---|
| trifluoroacetic acid for 10h; Heating; | A 29% B 98% |
- 88-15-3
2-Acetylthiophene
| Conditions | Yield |
|---|---|
| With silica-supported selenamide; dihydrogen peroxide In tert-butyl alcohol at 55℃; for 20h; | 98% |
- 88-15-3
2-Acetylthiophene
| Conditions | Yield |
|---|---|
| With 2,4,4,6-Tetrabromo-2,5-cyclohexadien-1-one; dihydrogen peroxide In water; acetonitrile at 20℃; for 1h; | 98% |
| With eosin y In water; acetonitrile at 20℃; for 4h; Irradiation; | 95% |
| With ammonium iodide; dihydrogen peroxide; sodium dodecyl-sulfate In water at 20℃; for 0.5h; micellar medium; |
| Conditions | Yield |
|---|---|
| With tribromo-isocyanuric acid In acetonitrile at 20℃; for 4.5h; | 98% |
- 188549-18-0
2-phenoxy-1-(thiophen-2-yl)ethan-1-one
- 88-15-3
2-Acetylthiophene
| Conditions | Yield |
|---|---|
| With 2,6-bis[1-(2,6-dimethylphenylimino)ethyl]pyridine cobalt(II)dichloride; bis(pinacol)diborane; sodium t-butanolate In tetrahydrofuran; methanol at 65℃; for 3h; Schlenk technique; Inert atmosphere; | 98% |
| Conditions | Yield |
|---|---|
| With pyridine; tert.-butylhydroperoxide In decane; acetonitrile at 80℃; for 24h; | 96% |
| With tert.-butylhydroperoxide; 1-n-butyl-3-methylimidazolim bromide In water at 20℃; for 12h; | 95% |
| With potassium permanganate; copper(II) sulfate at 20℃; for 6h; | 90% |
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Specification
The 2-Acetothienone is an organic compound with the formula C6H6OS. The IUPAC name of this chemical is 1-thiophen-2-ylethanone. With the CAS registry number 88-15-3, it is also named as 1-(2-thienyl)ethan-1-one. The product's categories are Thiophenes; Sulphur Derivatives; Thiophene & Benzothiophene; Thiophene Flavor. Besides, it is a clear colorless to slightly yellow liquid, which should be stored in a closed cool and dark place. It is used as solvent, extracting agent and pharmaceutical intermediates.
Physical properties about 2-Acetothienone are: (1)ACD/LogP: 1.25; (2)ACD/LogD (pH 5.5): 1.25; (3)ACD/LogD (pH 7.4): 1.25; (4)ACD/BCF (pH 5.5): 5.28; (5)ACD/BCF (pH 7.4): 5.28; (6)ACD/KOC (pH 5.5): 114.45; (7)ACD/KOC (pH 7.4): 114.45; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 45.31 Å2; (11)Index of Refraction: 1.54; (12)Molar Refractivity: 34.66 cm3; (13)Molar Volume: 110.4 cm3; (14)Polarizability: 13.74×10-24cm3; (15)Surface Tension: 38.7 dyne/cm; (16)Density: 1.142 g/cm3; (17)Flash Point: 82.4 °C; (18)Enthalpy of Vaporization: 44.89 kJ/mol; (19)Boiling Point: 212.6 °C at 760 mmHg; (20)Vapour Pressure: 0.172 mmHg at 25°C.
Preparation: this chemical can be prepared by acetic acid anhydride. The reaction temperature is 140 °C.
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Uses of 2-Acetothienone: it can be used to produce 6-methyl-2-thiophen-2-yl-quinoline-4-carboxylic acid. It will need reagent aq.-ethanolic KOH.
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When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer). Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1sccc1)C
(2)InChI: InChI=1/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
(3)InChIKey: WYJOVVXUZNRJQY-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
(5)Std. InChIKey: WYJOVVXUZNRJQY-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 40mg/kg (40mg/kg) | National Technical Information Service. Vol. AD691-490, |