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89814-62-0

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Basic Information
CAS No.: 89814-62-0
Name: 2,5-Dithienylpyrrole
Article Data: 3
Molecular Structure:
Molecular Structure of 89814-62-0 (2,5-Dithienylpyrrole)
Formula: C12H9NS2
Molecular Weight: 231.34
Synonyms: 2,5-Di(2-thienyl)pyrrole;2,5-dithiophen-2-yl-1H-pyrrole;
Density: 1.304
Melting Point: 82.0 to 86.0 °C
Boiling Point: 415.5 °C at 760 mmHg
Flash Point: 200.5 °C
PSA: 72.27000
LogP: 4.47170
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Specification

The 2,5-Di(2-thienyl)pyrrole, with the cas registry number 89814-62-0, has the systematic name of 2,5-dithiophen-2-yl-1H-pyrrole. The molecular formula of the chemical is C12H9NS2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.67; (4)ACD/LogD (pH 7.4): 4.67; (5)ACD/BCF (pH 5.5): 2068.96; (6)ACD/BCF (pH 7.4): 2068.96; (7)ACD/KOC (pH 5.5): 8222.65; (8)ACD/KOC (pH 7.4): 8222.65; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 61.41 Å2; (13)Index of Refraction: 1.675; (14)Molar Refractivity: 66.63 cm3; (15)Molar Volume: 177.2 cm3; (16)Polarizability: 26.41×10-24cm3; (17)Surface Tension: 53.6 dyne/cm; (18)Density: 1.304 g/cm3; (19)Flash Point: 200.5 °C; (20)Enthalpy of Vaporization: 64.26 kJ/mol; (21)Boiling Point: 415.5 °C at 760 mmHg; (22)Vapour Pressure: 9.89E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: s1cccc1c2ccc(n2)c3sccc3
(2)InChI: InChI=1/C12H9NS2/c1-3-11(14-7-1)9-5-6-10(13-9)12-4-2-8-15-12/h1-8,13H
(3)InChIKey: REHRCHHNCOTPBV-UHFFFAOYAH