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52707-46-7

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Basic Information
CAS No.: 52707-46-7
Name: 2-Thienylpyrrole
Article Data: 20
Molecular Structure:
Molecular Structure of 52707-46-7 (2-Thienylpyrrole)
Formula: C8H7NS
Molecular Weight: 149.216
Synonyms: 2-(2-Thienyl)-1H-pyrrole;2-(2-Thienyl)pyrrole;2-(2'-Thienyl)pyrrole;
Density: 1.217 g/cm3
Melting Point: 78-80 °C
Boiling Point: 303.3 °C at 760 mmHg
Flash Point: 140.3 °C
PSA: 44.03000
LogP: 2.74320
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Specification

The IUPAC name of 2-(2-Thienyl)pyrrole is 2-thiophen-2-yl-1H-pyrrole. With the CAS registry number 52707-46-7, it is also named as Thiophene, 2-(2-pyrrolyl)-. In addition, its molecular formula is C8H7NS and its molecular weight is 149.21. 

The other characteristics of 2-(2-Thienyl)pyrrole can be summarized as: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.56; (4)ACD/LogD (pH 7.4): 2.56; (5)ACD/BCF (pH 5.5): 52.38; (6)ACD/BCF (pH 7.4): 52.38; (7)ACD/KOC (pH 5.5): 591.82; (8)ACD/KOC (pH 7.4): 591.82; (9)H bond acceptors: 1; (10)H bond donors: 1; (11)Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.17 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 43.66 cm3; (15)Molar Volume: 122.5 cm3; (16)Polarizability: 17.3×10-24cm3; (17)Surface Tension: 48.5 dyne/cm; (18)Density: 1.217 g/cm3; (19)Flash Point: 140.3 °C; (20)Enthalpy of Vaporization: 52.19 kJ/mol; (21)Boiling Point: 303.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00168 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:s2c(c1nccc1)ccc2
(2)InChI:InChI=1/C8H7NS/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6,9H
(3)InChIKey:XCJMGRZQOXNTRE-UHFFFAOYAN
(4)Std. InChI:InChI=1S/C8H7NS/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6,9H
(5)Std. InChIKey:XCJMGRZQOXNTRE-UHFFFAOYSA-N