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1005196-13-3

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Basic Information
CAS No.: 1005196-13-3
Name: 2-(4-(trifluoromethyl)phenyl)thiazole
Article Data: 8
Molecular Structure:
Molecular Structure of 1005196-13-3 (2-(4-(trifluoromethyl)phenyl)thiazole)
Formula: C9H6FNS
Molecular Weight: 179.218
Synonyms: 2-(4-fluorophenyl)tetrahydroimidazo[1,5-a]pyridine-1,3(2h,5h)-dione;2-(4-fluoro-phenyl)-tetrahydro-imidazo[1,5-a]pyridine-1,3-dione;Imidazo[1,5-a]pyridine-1,3(2H,5H)-dione,2-(4-fluorophenyl)tetrahydro;2-(4-fluorophenyl)thiazole;
Density: 1.265 g/cm3
Boiling Point: 272.086 °C at 760 mmHg
Flash Point: 118.353 °C
PSA: 41.13000
LogP: 2.94920
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Specification

The Thiazole, 2-(4-fluorophenyl)-, with its CAS registry number 1005196-13-3, has the systematic name of 2-(4-fluorophenyl)-1,3-thiazole. And it has the molecular formula of C9H6FNS.

The characteristics of Thiazole, 2-(4-fluorophenyl)- are as follows: (1)ACD/LogP: 3.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 251; (6)ACD/BCF (pH 7.4): 251; (7)ACD/KOC (pH 5.5): 1816; (8)ACD/KOC (pH 7.4): 1817; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 41.13 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 47.314 cm3; (15)Molar Volume: 141.631 cm3; (16)Polarizability: 18.757×10-24cm3; (17)Surface Tension: 44.141 dyne/cm; (18)Density: 1.265 g/cm3; (19)Flash Point: 118.353 °C; (20)Enthalpy of Vaporization: 48.981 kJ/mol; (21)Boiling Point: 272.086 °C at 760 mmHg; (22)Vapour Pressure: 0.01 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:Fc2ccc(c1nccs1)cc2
(2)InChI:InChI=1/C9H6FNS/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H 
(3)InChIKey:WZAFKSDODCFYPN-UHFFFAOYAA
(4)Std. InChI:InChI=1S/C9H6FNS/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H 
(5)Std. InChIKey:WZAFKSDODCFYPN-UHFFFAOYSA-N