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| CAS No.: | 913835-80-0 |
|---|---|
| Name: | 2-Bromo-6-fluorophenylboronic acid |
| Molecular Structure: | |
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| Formula: | C6H5BBrFO2 |
| Molecular Weight: | 218.818 |
| Synonyms: | 6-BROMO-2-FLUOROPHENYLBORONIC ACID;2-BROMO-6-FLUOROPHENYLBORONIC ACID;2-Bromo-6-fluorobenzeneboronic acid;2-Bromo-6-fluorobenzeneboronic acid 98%;2-Bromo-6-fluorobenzeneboronicacid98% |
| Density: | 1.75 g/cm3 |
| Melting Point: | 138-143 °C(lit.) |
| Boiling Point: | 324.4 °C at 760 mmHg |
| Flash Point: | 150 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 40.46000 |
| LogP: | 0.26800 |
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Specification
The 2-Bromo-6-fluorophenylboronic acid, with CAS registry number 913835-80-0, belongs to the following product categories: (1)BoronicAcids; (2)Aryl; (3)Boronic Acids and Derivatives; (4)Blocks. It has the systematic name of (2-bromo-6-fluorophenyl)boronic acid. And the chemical formula of this chemical is C6H5BBrFO2.
Physical properties of 2-Bromo-6-fluorophenylboronic acid: (1)ACD/LogP: 2.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.4; (4)ACD/LogD (pH 7.4): 2.32; (5)ACD/BCF (pH 5.5): 39.35; (6)ACD/BCF (pH 7.4): 32.24; (7)ACD/KOC (pH 5.5): 481.86; (8)ACD/KOC (pH 7.4): 394.75; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 41.12 cm3; (15)Molar Volume: 125 cm3; (16)Polarizability: 16.3×10-24cm3; (17)Surface Tension: 48.5 dyne/cm; (18)Enthalpy of Vaporization: 59.79 kJ/mol; (19)Vapour Pressure: 0.000101 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OB(O)c1c(F)cccc1Br
(2)InChI: InChI=1/C6H5BBrFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
(3)InChIKey: MVSHYHSMIRBRGU-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C6H5BBrFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
(5)Std. InChIKey: MVSHYHSMIRBRGU-UHFFFAOYSA-N