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389120-03-0

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Basic Information
CAS No.: 389120-03-0
Name: 5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOLE-2-THIOL
Article Data: 12
Molecular Structure:
Molecular Structure of 389120-03-0 (5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOLE-2-THIOL)
Formula: C9H5F3N2OS
Molecular Weight: 246.213
Synonyms: 5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOLE-2-THIOL;1,3,4-Oxadiazole-2(3H)-thione, 5-[4-(trifluoroMethyl)phenyl]-
Density: 1.54 g/cm3
Boiling Point: 252.1 °C at 760 mmHg
Flash Point: 106.3 °C
PSA: 77.72000
LogP: 3.04410
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Specification

The 1,3,4-Oxadiazole-2(3H)-thione,5-[4-(trifluoromethyl)phenyl]-, with the CAS registry number 389120-03-0, has the systematic name of 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2(3H)-thione. And the molecular formula of this chemical is C9H5F3N2OS.

The physical properties of 1,3,4-Oxadiazole-2(3H)-thione,5-[4-(trifluoromethyl)phenyl]- are as following: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.65; (4)ACD/LogD (pH 7.4): 0.59; (5)ACD/BCF (pH 5.5): 10.09; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 173.77; (8)ACD/KOC (pH 7.4): 15.35; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 56.92 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 53.88 cm3; (15)Molar Volume: 159.1 cm3; (16)Polarizability: 21.36×10-24cm3; (17)Surface Tension: 37.9 dyne/cm; (18)Density: 1.54 g/cm3; (19)Flash Point: 106.3 °C; (20)Enthalpy of Vaporization: 48.95 kJ/mol; (21)Boiling Point: 252.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0197 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1O\C(=N/N1)c2ccc(cc2)C(F)(F)F
(2)Std. InChI: InChI=1S/C9H5F3N2OS/c10-9(11,12)6-3-1-5(2-4-6)7-13-14-8(16)15-7/h1-4H,(H,14,16)
(3)Std. InChIKey: UYWGWPFCXHGXCR-UHFFFAOYSA-N