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CAS No.: | 170886-13-2 |
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Name: | 2-(TRIFLUOROMETHYL)-4-HYDROXYPYRIDINE |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C6H4F3NO |
Molecular Weight: | 163.099 |
Synonyms: | 4-Hydroxy-2-(trifluoromethyl)pyridine;2-(Trifluoromethyl)-4-hydroxypyridine; |
Density: | 1.423 g/cm3 |
Melting Point: | 120.0 to 124.0 °C |
Boiling Point: | 324.395 °C at 760 mmHg |
Flash Point: | 149.989 °C |
PSA: | 33.12000 |
LogP: | 1.80600 |
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The systematic name of 2-(Trifluoromethyl)-4-hydroxypyridine is 2-(trifluoromethyl)pyridin-4(1H)-one. With the CAS registry number 170886-13-2, it is also named as 4-Pyridinol, 2-(trifluoromethyl)-. In addition, its molecular formula is C6H4F3NO and molecular weight is 163.0973.
The other characteristics of 2-(Trifluoromethyl)-4-hydroxypyridine can be summarized as: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 63; (8)ACD/KOC (pH 7.4): 45; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.1 Å2; (13)Index of Refraction: 1.437; (14)Molar Refractivity: 30.528 cm3; (15)Molar Volume: 116.633 cm3; (16)Polarizability: 12.102×10-24cm3; (17)Surface Tension: 28.423 dyne/cm; (18)Density: 1.398 g/cm3; (19)Flash Point: 34.997 °C; (20)Enthalpy of Vaporization: 37.173 kJ/mol; (21)Boiling Point: 134.256 °C at 760 mmHg; (22)Vapour Pressure: 8.157 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)C\1=C\C(=O)\C=C/N/1
(2)InChI: InChI=1/C6H4F3NO/c7-6(8,9)5-3-4(11)1-2-10-5/h1-3H,(H,10,11)
(3)InChIKey: LKHCWMQMRXAPHX-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C6H4F3NO/c7-6(8,9)5-3-4(11)1-2-10-5/h1-3H,(H,10,11)
(5)Std. InChIKey: LKHCWMQMRXAPHX-UHFFFAOYSA-N