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CAS No.: | 196083-20-2 |
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Name: | [6-(2,2,2-TRIFLUOROETHOXY)PYRIDIN-3-YL]BORONIC ACID |
Molecular Structure: | |
Formula: | C7H7BF3NO3 |
Molecular Weight: | 220.94 |
Synonyms: | [6-(2,2,2-Trifluoroethoxy)pyridin-3-yl]boronic acid;6-(2,2,2-Trifluoroethoxy)pyridin-3-yl-3-boronic acid; |
Density: | 1.426 g/cm3 |
Boiling Point: | 300.586 °C at 760 mmHg |
Flash Point: | 135.59 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26 |
PSA: | 62.58000 |
LogP: | -0.29750 |
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The [6-(2,2,2-Trifluoroethoxy)-3-pyridinyl]boronic acid, with the CAS registry number 196083-20-2, is also known as Boronic acid, [6-(2,2,2-trifluoroethoxy)-3-pyridinyl]- (9CI). This chemical's molecular formula is C7H7BF3NO3 and molecular weight is 220.94. What's more, its systematic name is [6-(2,2,2-trifluoroethoxy)-3-pyridyl]boronic acid.
Physical properties of [6-(2,2,2-Trifluoroethoxy)-3-pyridinyl]boronic acid are: (1)ACD/LogP: 1.896; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4)ACD/LogD (pH 7.4): 0.53; (5)ACD/BCF (pH 5.5): 12.68; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 199.83; (8)ACD/KOC (pH 7.4): 11.00; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 62.58 Å2; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 42.45 cm3; (15)Molar Volume: 154.89 cm3; (16)Polarizability: 16.829×10-24cm3; (17)Surface Tension: 40.057 dyne/cm; (18)Density: 1.426 g/cm3; (19)Flash Point: 135.59 °C; (20)Enthalpy of Vaporization: 57.093 kJ/mol; (21)Boiling Point: 300.586 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(nc1)OCC(F)(F)F)(O)O
(2)Std. InChI: InChI=1S/C7H7BF3NO3/c9-7(10,11)4-15-6-2-1-5(3-12-6)8(13)14/h1-3,13-14H,4H2
(3)Std. InChIKey: OGBJEQPXZICXNY-UHFFFAOYSA-N