BIS(2-THIENYL) KETONE

The Methanone,di-2-thienyl-, with CAS registry number 704-38-1, belongs to the following product categories: (1)Building Blocks; (2)Heterocyclic Building Blocks; (3)Thiophenes. It has the systematic name of dithiophen-2-ylmethanone. This chemical is a kind of light brown crystalline powder.

Physical properties of Methanone,di-2-thienyl-: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.54; (4)ACD/LogD (pH 7.4): 2.54; (5)ACD/BCF (pH 5.5): 49.82; (6)ACD/BCF (pH 7.4): 49.82; (7)ACD/KOC (pH 5.5): 570.95; (8)ACD/KOC (pH 7.4): 570.95; (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: 1.64; (14)Molar Refractivity: 52.81 cm³; (15)Molar Volume: 146.5 cm³; (16)Polarizability: 20.93×10^-24cm³; (17)Surface Tension: 51.8 dyne/cm; (18)Density: 1.326 g/cm³; (19)Flash Point: 149.1 °C; (20)Enthalpy of Vaporization: 56.49 kJ/mol; (21)Boiling Point: 323 °C at 760 mmHg; (22)Vapour Pressure: 0.00027 mmHg at 25°C.

Preparation: this chemical can be prepared by thiophene-2-carbothioic acid S-pyridin-2-yl ester. This reaction will  need reagent bis(1,5-cyclooctadiene)nickel and solvent dimethylformamide. The reaction time is 3 hour(s) with reaction temperature of 50 ℃. The yield is about 71%.

Uses of Methanone,di-2-thienyl-: it can be used to produce Tetrakis(2-thienyl)ethylen. This reaction will need reagents TiCl₄, Zn, pyridine and solvent tetrahydrofuran. The reaction time is 19 hour(s). The yield is about 41%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1sccc1)c2sccc2
(2)InChI: InChI=1/C9H6OS2/c10-9(7-3-1-5-11-7)8-4-2-6-12-8/h1-6H
(3)InChIKey: GUTQMBQKTSGBPQ-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C9H6OS2/c10-9(7-3-1-5-11-7)8-4-2-6-12-8/h1-6H
(5)Std. InChIKey: GUTQMBQKTSGBPQ-UHFFFAOYSA-N