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2,3,6-Trifluorophenylboronic acid

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Name

2,3,6-Trifluorophenylboronic acid

EINECS N/A
CAS No. 247564-71-2 Density 1.44 g/cm3
PSA 40.46000 LogP -0.21630
Solubility N/A Melting Point 221 °C (dec.)(lit.)
Formula C6H4BF3O2 Boiling Point 266 °C at 760 mmHg
Molecular Weight 175.903 Flash Point 114.6 °C
Transport Information N/A Appearance solid
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 247564-71-2 (2,3,6-Trifluorophenylboronic acid) Hazard Symbols IrritantXi
Synonyms

Boronicacid, (2,3,6-trifluorophenyl)- (9CI);

 

2,3,6-Trifluorophenylboronic acid Specification

The Boronic acid,B-(2,3,6-trifluorophenyl)-, with the CAS registry number 247564-71-2, is also known as 2,3,6-Trifluorobenzeneboronic acid. It belongs to the product categories of Blocks; Boronic Acids; Boric Acid; Boronic Acid; Aryl; Organoborons; Boronic Acids and Derivatives. This chemical's molecular formula is C6H4BF3O2 and molecular weight is 175.90. What's more, its systematic name is (2,3,6-trifluorophenyl)boronic acid. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides.

Physical properties of Boronic acid,B-(2,3,6-trifluorophenyl)- are: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.75; (4)ACD/LogD (pH 7.4): 1.28; (5)ACD/BCF (pH 5.5): 12.48; (6)ACD/BCF (pH 7.4): 4.2; (7)ACD/KOC (pH 5.5): 210.48; (8)ACD/KOC (pH 7.4): 70.77; (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: 1.465; (14)Molar Refractivity: 33.62 cm3; (15)Molar Volume: 121.5 cm3; (16)Polarizability: 13.33×10-24cm3; (17)Surface Tension: 34 dyne/cm; (18)Density: 1.44 g/cm3; (19)Flash Point: 114.6 °C; (20)Enthalpy of Vaporization: 53.23 kJ/mol; (21)Boiling Point: 266 °C at 760 mmHg; (22)Vapour Pressure: 0.00444 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(B(O)O)c(F)c(F)cc1
(2)Std. InChI: InChI=1S/C6H4BF3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,11-12H
(3)Std. InChIKey: IWPDDRPLEKURGG-UHFFFAOYSA-N

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