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| CAS No.: | 511295-00-4 |
|---|---|
| Name: | 2,3,4,6-TETRAFLUOROBENZENEBORONIC ACID |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C6H3BF4O2 |
| Molecular Weight: | 193.893 |
| Synonyms: | (2,3,4,6-tetrafluorophenyl)boronic acid;boronic acid, B-(2,3,4,6-tetrafluorophenyl)-;2,3,4,6-tetrafluorobenzeneboronic acid; |
| Density: | 1.53 g/cm3 |
| Melting Point: | 121-123°C |
| Boiling Point: | 244 °C at 760 mmHg |
| Flash Point: | 101.4 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26-37 |
| PSA: | 40.46000 |
| LogP: | -0.07720 |
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Specification
The 2,3,4,6-Tetrafluorophenylboronic acid, with the CAS registry number 511295-00-4, has the systematic name and IUPAC name of (2,3,4,6-tetrafluorophenyl)boronic acid. It belongs to the following product categries: Aryl; Boronic Acids; Boronic Acids and Derivatives. And the molecular formula of the chemical is C6H3BF4O2.
The characteristics of 2,3,4,6-Tetrafluorophenylboronic acid are as followings: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4)ACD/LogD (pH 7.4): 1.37; (5)ACD/BCF (pH 5.5): 13.38; (6)ACD/BCF (pH 7.4): 5.09; (7)ACD/KOC (pH 5.5): 221.45; (8)ACD/KOC (pH 7.4): 84.23; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.446; (14)Molar Refractivity: 33.73 cm3; (15)Molar Volume: 126.3 cm3; (16)Polarizability: 13.37×10-24cm3; (17)Surface Tension: 32.2 dyne/cm; (18)Density: 1.53 g/cm3; (19)Flash Point: 101.4 °C; (20)Enthalpy of Vaporization: 50.84 kJ/mol; (21)Boiling Point: 244 °C at 760 mmHg; (22)Vapour Pressure: 0.0166 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1c(B(O)O)c(F)cc(F)c1F
(2)InChI: InChI=1/C6H3BF4O2/c8-2-1-3(9)5(10)6(11)4(2)7(12)13/h1,12-13H
(3)InChIKey: FYJHKJSCYHAWFW-UHFFFAOYAF