Boronicacid, B-[4-(trifluoromethyl)phenyl]-

The IUPAC name of 4-Trifluoromethylphenylboronic acid is [4-(trifluoromethyl)phenyl]boronic acid. With the CAS registry number 128796-39-4, it is also named as α,α,α-Trifluoro-p-tolylboronic acid. The product's categories are Blocks; Boronic Acids; Fluoro Compounds; Substituted Boronic Acids; Boronic Acids & Esters; Phenyls & Phenyl-Het; Heterocyclic Compounds; Boronic Acid; Aryl; Halogenated; Organoborons; B (Classes of Boron Compounds); Boronic Acids; Chiral Chemicals; Boronic Acids & Esters; Phenyls & Phenyl-Het. Besides, it is white powder, which should be stored in sealed place at 0-6 °C. In addition, its molecular formula is C₇H₆BF₃O₂ and molecular weight is 189.93.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.16; (4)ACD/LogD (pH 7.4): 2.02; (5)ACD/BCF (pH 5.5): 25.72; (6)ACD/BCF (pH 7.4): 18.72; (7)ACD/KOC (pH 5.5): 355.22; (8)ACD/KOC (pH 7.4): 258.52; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.461; (13)Molar Refractivity: 38.27 cm³; (14)Molar Volume: 139.3 cm³; (15)Surface Tension: 32.8 dyne/cm; (16)Density: 1.36 g/cm³; (17)Flash Point: 110.2 °C; (18)Melting point: 245-250 °C; (19)Enthalpy of Vaporization: 52.42 kJ/mol; (20)Boiling Point: 258.6 °C at 760 mmHg; (21)Vapour Pressure: 0.00696 mmHg at 25 °C.

Uses of 4-Trifluoromethylphenylboronic acid: it can be used to produce 4,4'-Bis-trifluoromethyl-biphenyl.



This reaction needs K₂CO₃, Phenyl acrylate dibromide, PdCl₂(dppb), Tetrahydrofuran and H₂O at temperature of 70 °C for 24 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 protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)c1ccc(B(O)O)cc1
(2)InChI: InChI=1/C7H6BF3O2/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4,12-13H
(3)InChIKey: ALMFIOZYDASRRC-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C7H6BF3O2/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4,12-13H
(5)Std. InChIKey: ALMFIOZYDASRRC-UHFFFAOYSA-N