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CAS No.: | 3172-56-3 |
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Name: | 3,3'-Bithiophene |
Article Data: | 105 |
Molecular Structure: | |
Formula: | C8H6S2 |
Molecular Weight: | 166.268 |
Synonyms: | 3,3'-Bithienyl;3,3'-Dithienyl;3-Thiophen-3-ylthiophene; |
Density: | 1.243 g/cm3 |
Melting Point: | 132-135 °C |
Boiling Point: | 197.6 °C at 760 mmHg |
Flash Point: | 50.9 °C |
Appearance: | solid |
PSA: | 56.48000 |
LogP: | 3.47660 |
The IUPAC name of 3,3'-Bithiophene is 3-thiophen-3-ylthiophene. With the CAS registry number 3172-56-3, it is also named as 3-Thiophen-3-ylthiophene. The product's categories are Thiophenes; Pharmacetical. Besides, it is a solid, which should be stored in sealed, cool and dry place. In addition, its molecular formula is C8H6S2 and molecular weight is 166.26.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.33; (4)ACD/LogD (pH 7.4): 3.33; (5)ACD/BCF (pH 5.5): 200.5; (6)ACD/BCF (pH 7.4): 200.5; (7)ACD/KOC (pH 5.5): 1546.87; (8)ACD/KOC (pH 7.4): 1546.87; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 56.48 Å2; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 47.61 cm3; (15)Molar Volume: 133.6 cm3; (16)Polarizability: 18.87×10-24cm3; (17)Surface Tension: 45.3 dyne/cm; (18)Density: 1.243 g/cm3; (19)Flash Point: 50.9 °C; (20)Melting point: 132-135 °C; (21)Enthalpy of Vaporization: 41.6 kJ/mol; (22)Boiling Point: 197.6 °C at 760 mmHg; (23)Vapour Pressure: 0.53 mmHg at 25 °C.
Preparation of 3,3'-Bithiophene: this chemical can be prepared by 3-chloro-thiophene.
This reaction needs t-AmONa, Ni(OAc)2, 2,2'-bipyridine and tetrahydrofuran at temperature of 25 °C for 18 s. The yield is 66 %.
Uses of 3,3'-Bithiophene: it can react with oxalyl dichloride to get 3,6-dithia-as-indacene-4,5-dione.
This reaction needs 1,2-dichloro-ethane by heating for 10 days. The yield is 68 %.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=CSC=C1C2=CSC=C2
(2)InChI: InChI=1S/C8H6S2/c1-3-9-5-7(1)8-2-4-10-6-8/h1-6H
(3)InChIKey: IAAQEGBHNXAHBF-UHFFFAOYSA-N