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| CAS No.: | 26478-16-0 |
|---|---|
| Name: | 2,2-(Bromoethyl)thiophene |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C6H7BrS |
| Molecular Weight: | 191.092 |
| Synonyms: | 2-(2-Bromoethyl)thiophene;2-(2-Thienyl)-1-bromoethane;2-(2-Thienyl)ethyl bromide;Bromoethylthiophene;Thiophene, 2-(2-bromoethyl)-; |
| EINECS: | 1533716-785-6 |
| Density: | 1.53 g/cm3 |
| Boiling Point: | 205.751 °C at 760 mmHg |
| Flash Point: | 78.236 °C |
| Appearance: | white crystal |
| PSA: | 28.24000 |
| LogP: | 2.68550 |
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Specification
The 2-(2-Bromoethyl)thiophene, with the CAS registry number 26478-16-0, is also called Bromoethylthiophene. And the molecular formula of the chemical is C6H7BrS.
The characteristics of this chemical are as followings: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 74.64; (6)ACD/BCF (pH 7.4): 74.64; (7)ACD/KOC (pH 5.5): 762.55; (8)ACD/KOC (pH 7.4): 762.55; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 28.24 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 41.91 cm3; (15)Molar Volume: 124.9 cm3; (16)Polarizability: 16.61×10-24cm3; (17)Surface Tension: 42.6 dyne/cm; (18)Density: 1.529 g/cm3; (19)Flash Point: 78.2 °C; (20)Enthalpy of Vaporization: 42.39 kJ/mol; (21)Boiling Point: 205.8 °C at 760 mmHg; (22)Vapour Pressure: 0.353 mmHg at 25°C.
Uses of 2-(2-Bromoethyl)thiophene: It can react with 4-(Acetoxymethyl)-4-acetanilidopiperidine to produce acetic acid 4-(acetyl-phenyl-amino)-1-(2-thiophen-2-yl-ethyl)-piperidin-4-ylmethyl ester. This reaction will need reagent K2CO3 and KI, and the menstruum acetonitrile. The reaction time is 18 hours with heating, and the yield is about 84%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrCCc1sccc1
(2)InChI: InChI=1/C6H7BrS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3-4H2
(3)InChIKey: JSELWWIIPRBECO-UHFFFAOYAQ