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| CAS No.: | 3515-18-2 |
|---|---|
| Name: | 5-ACETYL-2,2'-BITHIENYL |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C10H8OS2 |
| Molecular Weight: | 208.305 |
| Synonyms: | 5-Acetyl-2,2'-bithiophene; |
| Density: | 1.26 g/cm3 |
| Melting Point: | 109-114 °C |
| Boiling Point: | 363.4 °C at 760 mmHg |
| Flash Point: | 173.6 °C |
| Appearance: | yellow to yellow-green powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 36/37/39-26-22 |
| PSA: | 73.55000 |
| LogP: | 3.67920 |
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Specification
The 1-(5-Thiophen-2-ylthiophen-2-yl)ethanone, with the CAS registry number of 3515-18-2, is also known as 5-Acetyl-2, 2'-bithienyl and 1-[5-(2-Thienyl)-2-thienyl]ethanone. It belongs to the product category of Thiophenes. This chemical's molecular formula is C10H8OS2 and molecular weight is 208.3. What's more, its systematic name is called 1-(2, 2'-Bithiophen-5-yl)ethanone. In addition, it must be stored in airtight containers and placed in a dry, cool place at 4 °C. Meanwhile, it should avoid contact with oxidant and incompatible materials.
Physical properties about 1-(5-Thiophen-2-ylthiophen-2-yl)ethanone are: (1)ACD/LogP: 3.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.22; (4)ACD/LogD (pH 7.4): 3.22; (5)ACD/BCF (pH 5.5): 163.95; (6)ACD/BCF (pH 7.4): 163.95; (7)ACD/KOC (pH 5.5): 1339.34; (8)ACD/KOC (pH 7.4): 1339.34; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 73.55 Å2; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 57.64 cm3; (15)Molar Volume: 165.2 cm3; (16)Polarizability: 22.85×10-24 cm3; (17)Surface Tension: 46.8 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 173.6 °C; (20)Enthalpy of Vaporization: 60.95 kJ/mol; (21)Boiling Point: 363.4 °C at 760 mmHg; (22)Vapour Pressure: 1.8E-05 mmHg at 25 °C; (23)Melting Point: 109-114 °C.
Preparation: this chemical is prepared by reaction of 1-(5-Iodo-thiophen-2-yl)-ethanone with Thiophene at irradiation. The reaction needs reagent Acetonitrile. The yield is about 91 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce [2, 2']Bithiophenyl-5-yl-oxo-acetaldehyde at heating. The reaction needs reagent SeO2. Meanwhile, it needs solvents Dioxane and H2O. Other condition of this reaction is reaction time of 18 hours. The yield is about 80 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c2sc(c1sccc1)cc2)C
(2) InChI: InChI=1/C10H8OS2/c1-7(11)8-4-5-10(13-8)9-3-2-6-12-9/h2-6H,1H3
(3) InChIKey: GKGAOTYPISAEEK-UHFFFAOYAF