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The 1H-Benzimidazole-5-carboxylicacid, 1-(1-methylethyl)-2-(trifluoromethyl)-, with the CAS registry number 306935-42-2, is also known as 1-Isopropyl-2-(trifluoromethyl)-1h-benzimidazole-5-carboxylic acid. It belongs to the product category of Imidazol&Benzimidazole. This chemical's molecular formula is C12H11F3N2O2 and molecular weight is 272.22. What's more, its systematic name is 1-(1-Methylethyl)-2-(trifluoromethyl)-1H-benzimidazole-5-carboxylic acid.
Physical properties of 1H-Benzimidazole-5-carboxylicacid, 1-(1-methylethyl)-2-(trifluoromethyl)- are: (1)ACD/LogP: 3.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.56; (4)ACD/LogD (pH 7.4): 0.24; (5)ACD/BCF (pH 5.5): 3.55; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.29; (8)ACD/KOC (pH 7.4): 1.36; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 61.23 cm3; (15)Molar Volume: 191.2 cm3; (16)Polarizability: 24.27×10-24 cm3; (17)Surface Tension: 37.6 dyne/cm; (18)Density: 1.42 g/cm3; (19)Flash Point: 179.3 °C; (20)Enthalpy of Vaporization: 65.41 kJ/mol; (21)Boiling Point: 372.8 °C at 760 mmHg; (22)Vapour Pressure: 3.22E-06 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. Besides, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c2nc1cc(ccc1n2C(C)C)C(=O)O
(2)InChI: InChI=1S/C12H11F3N2O2/c1-6(2)17-9-4-3-7(10(18)19)5-8(9)16-11(17)12(13,14)15/h3-6H,1-2H3,(H,18,19)
(3)InChIKey: AHTNGRMQJZPRNL-UHFFFAOYSA-N