3-(Trifluoromethyl)phenylboronic acid

The IUPAC name of 3-(Trifluoromethyl)phenylboronic acid is [3-(trifluoromethyl)phenyl]boronic acid. With the CAS registry number 1423-26-3, it is also named as Boronicacid, B-[3-(trifluoromethyl)phenyl]-. The product's categories are Blocks; Boronic Acids; Fluoro Compounds; Substituted Boronic Acids; Boronic Acids & Esters; Phenyls & Phenyl-Het; Boronic Acid; Aryl; Halogenated; Organoborons; B (Classes of Boron Compounds); Boronic Acids; Boronic Acids & Esters; Phenyls & Phenyl-Het. Besides, it is white to pale yellow powder, which should be stored in tightly sealed container in a cool, dry place at 0-6 °C. And you should ensure that the workplaces have good ventilated or exhaust devices. 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): 1.93; (5)ACD/BCF (pH 5.5): 25.62; (6)ACD/BCF (pH 7.4): 15.13; (7)ACD/KOC (pH 5.5): 353.77; (8)ACD/KOC (pH 7.4): 208.96; (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: 116 °C; (18)Melting point: 163-166 °C; (19)Enthalpy of Vaporization: 53.48 kJ/mol; (20)Boiling Point: 268.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00387 mmHg at 25 °C.

Uses of 3-(Trifluoromethyl)phenylboronic acid: it can react with 1-Bromo-4-methoxy-benzene to get 3-Trifluormethyl-4'-methoxy-biphenyl.



This reaction needs Pd(OAc)₂, nBu₄NBr, K₂CO₃ and H₂O at temperature of 70 °C for 1 hour. The yield is 95 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. Please do not breathe dust. And you should avoid contact with skin and eyes. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. You should wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)c1cccc(B(O)O)c1
(2)InChI: InChI=1/C7H6BF3O2/c9-7(10,11)5-2-1-3-6(4-5)8(12)13/h1-4,12-13H
(3)InChIKey: WOAORAPRPVIATR-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C7H6BF3O2/c9-7(10,11)5-2-1-3-6(4-5)8(12)13/h1-4,12-13H
(5)Std. InChIKey: WOAORAPRPVIATR-UHFFFAOYSA-N