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CAS No.: | 175135-15-6 |
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Name: | 2-(3-HYDROXY-N-PROPYL)-5-(TRIFLUOROMETHYL)-BENZIMIDAZOLE |
Molecular Structure: | |
Formula: | C11H11F3N2O |
Molecular Weight: | 244.21 |
Synonyms: | 1H-Benzimidazole-2-propanol,5-(trifluoromethyl)- (9CI);3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol;1H-Benzimidazole-2-propanol, 5-(trifluoromethyl)-; |
Density: | 1.392 g/cm3 |
Melting Point: | 139-141°C |
Boiling Point: | 431.9 °C at 760 mmHg |
Flash Point: | 215 °C |
Hazard Symbols: | R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system |
Risk Codes: | Xn:Harmful; "> Xn:Harmful; |
Safety: | 26-39 |
PSA: | 48.91000 |
LogP: | 2.50660 |
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The 2-(3-Hydroxypropyl)-5-(trifluoromethyl)benzimidazole, with the CAS registry number 175135-15-6, has the systematic name and IUPAC name of 3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol. It belongs to the product categories of Imidazol & Benzimidazole. And the molecular formula of the chemical is C11H11F3N2O.
The characteristics of 2-(3-Hydroxypropyl)-5-(trifluoromethyl)benzimidazole are as followings: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.82; (5)ACD/BCF (pH 5.5): 11.96; (6)ACD/BCF (pH 7.4): 14.21; (7)ACD/KOC (pH 5.5): 195.48; (8)ACD/KOC (pH 7.4): 232.41; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 27.05 Å2; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 57.31 cm3; (15)Molar Volume: 175.4 cm3; (16)Polarizability: 22.72×10-24cm3; (17)Surface Tension: 45.3 dyne/cm; (18)Density: 1.392 g/cm3; (19)Flash Point: 215 °C; (20)Enthalpy of Vaporization: 72.48 kJ/mol; (21)Boiling Point: 431.9 °C at 760 mmHg; (22)Vapour Pressure: 3.16E-08 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c2cc1c(nc(n1)CCCO)cc2
(2)InChI: InChI=1/C11H11F3N2O/c12-11(13,14)7-3-4-8-9(6-7)16-10(15-8)2-1-5-17/h3-4,6,17H,1-2,5H2,(H,15,16)
(3)InChIKey: FDRMNTVCDKSRNL-UHFFFAOYAX