3-ETHYLAMINOPHENYLBORONIC ACID

The 3-(N-Ethylamino)phenylboronic acid, with the CAS registry number 267660-71-9, is also known as 3-(N-Ethylamino)phenylboronic acid. This chemical's molecular formula is C₈H₁₂BNO₂ and molecular weight is 164.9974. What's more, both its IUPAC name and systematic name are the same which is called [3-(Ethylamino)phenyl]boronic acid.

Physical properties about 3-(N-Ethylamino)phenylboronic acid are: (1)ACD/LogP: 1.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 8; (6)ACD/BCF (pH 7.4): 7; (7)ACD/KOC (pH 5.5): 151; (8)ACD/KOC (pH 7.4): 137; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 52.49 Å²; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 46.195 cm³; (15)Molar Volume: 147.498 cm³; (16)Polarizability: 18.313×10^-24 cm³; (17)Surface Tension: 43.279 dyne/cm; (18)Density: 1.119 g/cm³; (19)Flash Point: 175.157 °C; (20)Enthalpy of Vaporization: 64.609 kJ/mol; (21)Boiling Point: 366.01 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Preparation of 3-(N-Ethylamino)phenylboronic acid: this chemical can be prepared by Acetic acid-(3-dihydroxyboranyl-anilide). This reaction needs reagent BH₃*Me₂S and solvent Tetrahydrofuran at temperature of 60 °C. The reaction time is 6 hours. The yield is 71.6 %.

Use of 3-(N-Ethylamino)phenylboronic acid: it is used to produce other chemicals. For example, it is used to produce (3-[1,3,2]Dioxaborinan-2-yl-phenyl)-ethyl-amine. The reaction occurs with solvent Toluene and other condition of heating for 14 hours. The yield is 100 %.

You can still convert the following datas into molecular structure:
(1) SMILES: OB(O)c1cccc(NCC)c1
(2) InChI: InChI=1/C8H12BNO2/c1-2-10-8-5-3-4-7(6-8)9(11)12/h3-6,10-12H,2H2,1H3
(3) InChIKey: AMEXHZJCEDVHMK-UHFFFAOYAS