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| CAS No.: | 863868-36-4 |
|---|---|
| Name: | 3,5-Difluorophenylboronic acid,pinacol ester |
| Article Data: | 26 |
| Molecular Structure: | |
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| Formula: | C12H17BF2O3 |
| Molecular Weight: | 240.058 |
| Synonyms: | (3,5-Difluorophenyl)-(2-hydroxy-1,1,2-trimethyl-propoxy)borinic acid; |
| Density: | 1.162 g/cm3 |
| Melting Point: | 49.0 to 53.0 °C |
| Boiling Point: | 331.479 °C at 760 mmHg |
| Flash Point: | 154.273 °C |
| PSA: | 18.46000 |
| LogP: | 2.26400 |
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- Total:33 Page 1 of 1 1
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Specification
The CAS registry number of 3,5-Difluorophenylboronic acid, pinacol ester is 863868-36-4. This chemical's molecular formula is C12H17BF2O3 and molecular weight is 258.07. What's more, its systematic name is called (3,5-Difluorophenyl)-(2-hydroxy-1,1,2-trimethyl-propoxy)borinic acid.
Physical properties about 3,5-Difluorophenylboronic acid, pinacol ester are: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.705; (4)ACD/LogD (pH 7.4): 1.646; (5)ACD/BCF (pH 5.5): 64.685; (6)ACD/BCF (pH 7.4): 5.642; (7)ACD/KOC (pH 5.5): 660.833; (8)ACD/KOC (pH 7.4): 57.64; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 49.69 Å2; (13)Index of Refraction: 1.48; (14)Molar Refractivity: 63.053 cm3; (15)Molar Volume: 222.148 cm3; (16)Surface Tension: 34.845 dyne/cm; (17)Density: 1.162 g/cm3; (18)Flash Point: 154.273 °C; (19)Enthalpy of Vaporization: 60.605 kJ/mol; (20)Boiling Point: 331.479 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: B(c1cc(cc(c1)F)F)(O)OC(C)(C)C(C)(C)O
(2) InChI: InChI=1S/C12H17BF2O3/c1-11(2,16)12(3,4)18-13(17)8-5-9(14)7-10(15)6-8/h5-7,16-17H,1-4H3
(3) InChIKey: BSORJYZJCQPBIM-UHFFFAOYSA-N