2-Trifluoromethylphenylboronic acid

The IUPAC name of 2-(Trifluoromethyl)phenylboronic acid is [2-(trifluoromethyl)phenyl]boronic acid. With the CAS registry number 1423-27-4, it is also named as 2-Trifluoromethylbenzeneboronic acid. The product's categories are Blocks; Boronic Acids; Fluoro Compounds; Substituted Boronic Acids; Boronic Acids & Esters; Phenyls & Phenyl-Het; Aryl; Boronic acid; Organoborons; B (Classes of Boron Compounds); Boronic Acids; Boronic Acid Series; Boronic Acids & Esters; Phenyls & Phenyl-Het; Boronic Acids; Boronic Acids and Derivatives. Besides, it is white to light beige crystalline 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): 2.08; (5)ACD/BCF (pH 5.5): 25.78; (6)ACD/BCF (pH 7.4): 21.61; (7)ACD/KOC (pH 5.5): 356.05; (8)ACD/KOC (pH 7.4): 298.42; (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: 1.461; (14)Molar Refractivity: 38.27 cm³; (15)Molar Volume: 139.3 cm³; (16)Polarizability: 15.17×10^-24cm³; (17)Surface Tension: 32.8 dyne/cm; (18)Density: 1.36 g/cm³; (19)Flash Point: 119.8 °C; (20)Melting point: 111-114 °C; (21)Enthalpy of Vaporization: 54.18 kJ/mol; (22)Boiling Point: 274.5 °C at 760 mmHg; (23)Vapour Pressure: 0.00262 mmHg at 25 °C.

Uses of 2-(Trifluoromethyl)phenylboronic acid: it can react with 4,6-Dichloro-2-methyl-5-nitro-pyrimidine to get 4-Chloro-2-methyl-5-nitro-6-(2-trifluoromethyl-phenyl)-pyrimidine.



This reaction needs (Ph₃P)₄Pd, 1M aq. Na₂CO₃ and Benzene by heating. The yield is 55 %.

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)c1ccccc1B(O)O
(2)InChI: InChI=1/C7H6BF3O2/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4,12-13H
(3)InChIKey: JNSBEPKGFVENFS-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C7H6BF3O2/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4,12-13H
(5)Std. InChIKey: JNSBEPKGFVENFS-UHFFFAOYSA-N