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73852-19-4

Basic Information
CAS No.: 73852-19-4
Name: 3,5-Bis(trifluoromethyl)benzeneboronic acid
Molecular Structure:
Molecular Structure of 73852-19-4 (3,5-Bis(trifluoromethyl)benzeneboronic acid)
Formula: C8H5BF6O2
Molecular Weight: 257.93
Synonyms: [3,5-bis(trifluoromethyl)phenyl]boronic acid;Boronic acid, (3,5-bis(trifluoromethyl)phenyl)-;Btfpba;3,5-Bis-trifluoromethylphenylboronic acid;(3,5-Bis(trifluoromethyl)phenyl)boronic acid;3,5-bis(trifluoromethyl) phenylboronic acid;3,5-bis-(Trifluoromethyl)phenylboric acid;3,5-Bis(trifluoromethyl)phenylboroic acid;
EINECS: -0
Density: 1.5 g/cm3
Melting Point: 219-226 °C
Boiling Point: 248.1 °C at 760 mmHg
Flash Point: 103.8 °C
Solubility:
Appearance: off-white crystal
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 37/39-26
Transport Information:
PSA: 40.46000
LogP: 1.40400
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Specification

The IUPAC name of 3,5-Bis(trifluoromethyl)phenylboronic acid is [3,5-bis(trifluoromethyl)phenyl]boronic acid. With the CAS registry number 73852-19-4, it is also named as Btfpba. The product's categories are Fluorides; Fluorin-contained Phenyl Boronic Acid Series; Blocks; Boronic Acids; Fluoro Compounds; Boric Acid; Boronic Acid Series; Substituted Boronic Acids; Boronic Acid; Aryl; Organoborons; Trifluoromethyl; B (Classes of Boron Compounds); Boronic Acids and Derivatives. Besides, it is off-white crystal, which should be stored away from the oxide and alkali. In addition, its molecular formula is C8H5BF6O2 and molecular weight is 257.93.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.98; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 105.74; (6)ACD/BCF (pH 7.4): 14.81; (7)ACD/KOC (pH 5.5): 956.09; (8)ACD/KOC (pH 7.4): 133.92; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.419; (13)Molar Refractivity: 43.26 cm3; (14)Molar Volume: 171.1 cm3; (15)Surface Tension: 28.5 dyne/cm; (16)Density: 1.5 g/cm3; (17)Flash Point: 103.8 °C; (18)Melting point: 219-226 °C; (19)Enthalpy of Vaporization: 51.28 kJ/mol; (20)Boiling Point: 248.1 °C at 760 mmHg; (21)Vapour Pressure: 0.0131 mmHg at 25 °C.

Uses of 3,5-Bis(trifluoromethyl)phenylboronic acid: it can react with 2-Bromo-6-phenylbenzaldehyde to get 3,5-Bis-trifluoromethyl-[1,1';3',1'']terphenyl-2'-carbaldehyde.



This reaction needs aq. Na2CO3, (PPh3)4Pd and 1,2-Dimethoxy-ethane by heating for 3 hours. The yield is 81 %.

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, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)B(O)O
(2)InChI: InChI=1/C8H5BF6O2/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16)17/h1-3,16-17H
(3)InChIKey: BPTABBGLHGBJQR-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C8H5BF6O2/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16)17/h1-3,16-17H
(5)Std. InChIKey: BPTABBGLHGBJQR-UHFFFAOYSA-N