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| CAS No.: | 850593-08-7 |
|---|---|
| Name: | 3-(2,2,2-TRIFLUOROETHOXY)PHENYLBORONIC ACID |
| Molecular Structure: | |
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| Formula: | C8H8BF3O3 |
| Molecular Weight: | 219.956 |
| Synonyms: | Boronicacid, [3-(2,2,2-trifluoroethoxy)phenyl]- (9CI);(3-(2,2,2-Trifluoroethoxy)phenyl)boronic acid;3-(2,2,2-Trifluoroethoxy)benzeneboronicacid; |
| Density: | 1.358 g/cm3 |
| Melting Point: | 126-129℃ |
| Boiling Point: | 306.904 °C at 760 mmHg |
| Flash Point: | 139.411 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36-43 |
| Safety: | 26-36/37 |
| PSA: | 49.69000 |
| LogP: | 0.30750 |
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Specification
The Boronic acid,B-[3-(2,2,2-trifluoroethoxy)phenyl]-, with the CAS registry number 850593-08-7, is also known as 3-(Trifluoroethoxy)phenylboronicacid. It belongs to the product categories of Blocks; Boronic Acids; Fluoro Compounds. This chemical's molecular formula is C8H8BF3O3 and molecular weight is 219.95. What's more, both its IUPAC name and systematic name are the same which is called [3-(2,2,2-Trifluoroethoxy)phenyl]boronic acid.
Physical properties about this chemical are: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.83; (4)ACD/LogD (pH 7.4): 1.707; (5)ACD/BCF (pH 5.5): 14.461; (6)ACD/BCF (pH 7.4): 10.896; (7)ACD/KOC (pH 5.5): 235.279; (8)ACD/KOC (pH 7.4): 177.272; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 49.69 Å2; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 44.652 cm3; (15)Molar Volume: 162.009 cm3; (16)Polarizability: 17.701×10-24 cm3; (17)Surface Tension: 35.022 dyne/cm; (18)Density: 1.358 g/cm3; (19)Flash Point: 139.411 °C; (20)Enthalpy of Vaporization: 57.806 kJ/mol; (21)Boiling Point: 306.904 °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(c1cccc(c1)OCC(F)(F)F)(O)O
(2) InChI: InChI=1/C8H8BF3O3/c10-8(11,12)5-15-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2
(3) InChIKey: SZLRKQKOUYNFDB-UHFFFAOYAO