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| CAS No.: | 170355-38-1 |
|---|---|
| Name: | Ethyl 5-bromothiophene-3-carboxylate |
| Molecular Structure: | |
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| Formula: | C7H7BrO2S |
| Molecular Weight: | 235.101 |
| Synonyms: | Ethyl 5-bromothiophene-3-carboxylate |
| Density: | 1.573 g/cm3 |
| Boiling Point: | 261.07 °C at 760 mmHg |
| Flash Point: | 111.692 °C |
| PSA: | 54.54000 |
| LogP: | 2.68730 |
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Specification
The Ethyl 5-bromothiophene-3-carboxylate, with the CAS registry number 170355-38-1, is also known as 5-Bromo-thiophene-3-carboxylic acid ethyl ester. This chemical's molecular formula is C7H7BrO2S and molecular weight is 235.10. What's more, its IUPAC name is the same with its product name.
Physical properties about Ethyl 5-bromothiophene-3-carboxylate are: (1)ACD/LogP: 3.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 141; (6)ACD/BCF (pH 7.4): 141; (7)ACD/KOC (pH 5.5): 1204; (8)ACD/KOC (pH 7.4): 1204; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 54.54 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 48.733 cm3; (15)Molar Volume: 149.497 cm3; (16)Surface Tension: 44.243 dyne/cm; (17)Density: 1.573 g/cm3; (18)Flash Point: 111.692 °C; (19)Enthalpy of Vaporization: 49.879 kJ/mol; (20)Boiling Point: 261.07 °C at 760 mmHg; (21)Vapour Pressure: 0.012 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1csc(Br)c1
(2) InChI: InChI=1S/C7H7BrO2S/c1-2-10-7(9)5-3-6(8)11-4-5/h3-4H,2H2,1H3
(3) InChIKey: LUYMKCLOYODOEI-UHFFFAOYSA-N