2-BROMO-1-[3,5-DI(TERT-BUTYL)-4-HYDROXYPHENYL]ETHAN-1-ONE

The 1-(3, 5-Di-tert-butyl-4-hydroxyphenyl)-2-bromethanone, with the CAS registry number 14386-64-2, is also known as 3, 5-Di-tert-butyl-4-hydroxyphenacyl bromide. This chemical's molecular formula is C₁₆H₂₃BrO₂ and molecular weight is 327.26. What's more, its IUPAC name is 2-Bromo-1-(3, 5-ditert-butyl-4-hydroxyphenyl)ethanone. In addition, it must be stored in airtight containers and placed in a dry, ventilated place at room temperature. Meanwhile, it should avoid contact with light and oxidant.

Physical properties about 1-(3, 5-Di-tert-butyl-4-hydroxyphenyl)-2-bromethanone are: (1)ACD/LogP: 5.33; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.33; (4)ACD/LogD (pH 7.4): 5.24; (5)ACD/BCF (pH 5.5): 6558.16; (6)ACD/BCF (pH 7.4): 5436.44; (7)ACD/KOC (pH 5.5): 18763.71; (8)ACD/KOC (pH 7.4): 15554.32; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 82.66 cm³; (15)Molar Volume: 265.9 cm³; (16)Polarizability: 32.77×10^-24 cm³; (17)Surface Tension: 36.9 dyne/cm; (18)Density: 1.23 g/cm³; (19)Flash Point: 163.9 °C; (20)Enthalpy of Vaporization: 61.5 kJ/mol; (21)Boiling Point: 347.4 °C at 760 mmHg; (22)Vapour Pressure: 2.69E-05 mmHg at 25 °C.

Preparation of 1-(3, 5-Di-tert-butyl-4-hydroxyphenyl)-2-bromethanone: this chemical is prepared by reaction of 1-(3, 5-Di-tert-butyl-4-hydroxy-phenyl)-ethanone with Br₂. The reaction needs solvent Ethanol. The reaction time is 2.5 hours. The yield is about 73 %.

Uses of 1-(3, 5-Di-tert-butyl-4-hydroxyphenyl)-2-bromethanone: it is used to produce other chemicals. For example, it is used to produce 2-(3, 5-Bi-tert-butyl-4-hydroxyphenyl)imidazo[1, 2-a]pyridine by heating. The reaction needs reagent Pyridin-2-ylamine and solvent Ethanol. The reaction time is 2 hours. The yield is about 68.3 %.

 

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may destroy living tissue and cause damage to health at low levels. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. During using it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES: BrCC(=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
(2) InChI: InChI=1/C16H23BrO2/c1-15(2,3)11-7-10(13(18)9-17)8-12(14(11)19)16(4,5)6/h7-8,19H,9H2,1-6H3
(3) InChIKey: UYPXQSLSPUBZQW-UHFFFAOYAR