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121307-79-7

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Basic Information
CAS No.: 121307-79-7
Name: 4-(Trifluoromethyl)pyridine-2-thiol
Article Data: 2
Molecular Structure:
Molecular Structure of 121307-79-7 (4-(Trifluoromethyl)pyridine-2-thiol)
Formula: C6H4F3NS
Molecular Weight: 179.166
Synonyms: 4-(Trifluoromethyl)pyridine-2-thiol;2(1H)-PYRIDINETHIONE, 4-(TRIFLUOROMETHYL)-;2-Mercapto-4-(trifluoromethyl)pyridine;2-Mercapto-4-(trifluoromethyl)pryidine;2-Mercapto-4-(trifluoromethyl)pyridine, 2-Sulphanyl-alpha,alpha,alpha-trifluoro-4-picoline, 4-(Trifluoromethyl)pyridine-2-thiol;2-Sulphanyl-4-(trifluoromethyl)pyridine
Density: 1.391 g/cm3
Boiling Point: 214.1 °C at 760 mmHg
Flash Point: 83.3 °C
Hazard Symbols: T
PSA: 51.69000
LogP: 2.38910
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Specification

This chemical is called 2(1H)-Pyridinethione, 4-(trifluoromethyl)-, and its systematic name is 4-(trifluoromethyl)pyridine-2-thiol. With the molecular formula of C6H4F3NS, its molecular weight is 179.1629. The CAS registry number of this chemical is 121307-79-7.

Other characteristics of the 2(1H)-Pyridinethione, 4-(trifluoromethyl)- can be summarised as followings: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.42; (4)ACD/LogD (pH 7.4): 0.34; (5)ACD/BCF (pH 5.5): 3.74; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 42.63; (8)ACD/KOC (pH 7.4): 3.57; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 51.69 Å2; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 37.49 cm3; (15)Molar Volume: 128.7 cm3; (16)Polarizability: 14.86×10-24cm3; (17)Surface Tension: 32.3 dyne/cm; (18)Density: 1.391 g/cm3; (19)Flash Point: 83.3 °C; (20)Enthalpy of Vaporization: 43.2 kJ/mol; (21)Boiling Point: 214.1 °C at 760 mmHg; (22)Vapour Pressure: 0.232 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: FC(F)(F)c1ccnc(S)c1
2.InChI: InChI=1/C6H4F3NS/c7-6(8,9)4-1-2-10-5(11)3-4/h1-3H,(H,10,11)
3.InChIKey: SFLBZVBGZANGDN-UHFFFAOYAL