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CAS No.: | 17452-07-2 |
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Name: | 1-(4-FLUOROPHENYL)IMIDAZOLINE-2-THIONE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C9H7FN2S |
Molecular Weight: | 194.232 |
Synonyms: | Imidazole-2-thiol,1-(p-fluorophenyl)- (8CI);1-(4-fluorophenyl)-1,3-dihydro-2H-imidazole-2-thione;1H-imidazole-2-thiol, 1-(4-fluorophenyl)-;1-(4-Fluorophenyl)-1H-imidazole-2-thiol;2H-Imidazole-2-thione, 1-(4-fluorophenyl)-1,3-dihydro-; |
Density: | 1.4 g/cm3 |
Melting Point: | 207 °C |
Boiling Point: | 292.1 °C at 760 mmHg |
Flash Point: | 130.4 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
PSA: | 52.81000 |
LogP: | 2.67400 |
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The 2H-Imidazole-2-thione,1-(4-fluorophenyl)-1,3-dihydro-, with the CAS registry number 17452-07-2, has the systematic name of 1-(4-fluorophenyl)-1,3-dihydro-2H-imidazole-2-thione. It belongs to the product categories of Imidazol & Benzimidazole. And the molecular formula of the chemical is C9H7FN2S.
The characteristics of 2H-Imidazole-2-thione,1-(4-fluorophenyl)-1,3-dihydro- are as followings: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.28; (6)ACD/BCF (pH 7.4): 13.28; (7)ACD/KOC (pH 5.5): 221.61; (8)ACD/KOC (pH 7.4): 221.59; (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: 1.696; (14)Molar Refractivity: 53.26 cm3; (15)Molar Volume: 138.3 cm3; (16)Polarizability: 21.11×10-24cm3; (17)Surface Tension: 63.4 dyne/cm; (18)Density: 1.4 g/cm3; (19)Flash Point: 130.4 °C; (20)Enthalpy of Vaporization: 53.16 kJ/mol; (21)Boiling Point: 292.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00187 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C2N(c1ccc(F)cc1)\C=C/N2
(2)InChI: InChI=1/C9H7FN2S/c10-7-1-3-8(4-2-7)12-6-5-11-9(12)13/h1-6H,(H,11,13)
(3)InChIKey: GWYZXHXGBADGGC-UHFFFAOYAL