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CAS No.: | 17452-18-5 |
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Name: | 1-(4-TRIFLUOROMETHYLPHENYL)IMIDAZOLINE-2-THIONE |
Molecular Structure: | |
Formula: | C10H7F3N2S |
Molecular Weight: | 244.24 |
Synonyms: | 2H-Imidazole-2-thione,1-[4-(trifluoromethyl)phenyl]- (9CI);Imidazole-2-thiol, 1-(a,a,a-trifluoro-p-tolyl)- (8CI);1-[4-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazole-2-thione;1-[4-(Trifluoromethyl)phenyl]-1H-imidazole-2-thiol;1H-imidazole-2-thiol, 1-[4-(trifluoromethyl)phenyl]-;2H-Imidazole-2-thione, 1,3-dihydro-1-[4-(trifluoromethyl)phenyl]-; |
Density: | 1.47 g/cm3 |
Melting Point: | 194 °C |
Boiling Point: | 297.3 °C at 760 mmHg |
Flash Point: | 133.6 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant/Stench; "> Xi:Irritant/Stench; |
PSA: | 52.81000 |
LogP: | 3.55370 |
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The 2H-Imidazole-2-thione,1,3-dihydro-1-[4-(trifluoromethyl)phenyl]-, with the CAS registry number 17452-18-5, has the systematic name of 1-[4-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazole-2-thione. It is a kind of stench chemical which belongs to the following product categories: Imidazol & Benzimidazole. And the molecular formula of the chemical is C10H7F3N2S.
The characteristics of 2H-Imidazole-2-thione,1,3-dihydro-1-[4-(trifluoromethyl)phenyl]- are as followings: (1)ACD/LogP: 2.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.3; (4)ACD/LogD (pH 7.4): 2.3; (5)ACD/BCF (pH 5.5): 32.99; (6)ACD/BCF (pH 7.4): 32.98; (7)ACD/KOC (pH 5.5): 425.07; (8)ACD/KOC (pH 7.4): 425; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.57 Å2; (13)Index of Refraction: 1.62; (14)Molar Refractivity: 58.14 cm3; (15)Molar Volume: 165.4 cm3; (16)Polarizability: 23.05×10-24cm3; (17)Surface Tension: 52.4 dyne/cm; (18)Density: 1.47 g/cm3; (19)Flash Point: 133.6 °C; (20)Enthalpy of Vaporization: 53.71 kJ/mol; (21)Boiling Point: 297.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00136 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C2N(c1ccc(cc1)C(F)(F)F)\C=C/N2
(2)InChI: InChI=1/C10H7F3N2S/c11-10(12,13)7-1-3-8(4-2-7)15-6-5-14-9(15)16/h1-6H,(H,14,16)
(3)InChIKey: GEUKXLKPQGIDDE-UHFFFAOYAC