Ethanone,1-(4'-bromo[1,1'-biphenyl]-4-yl)- (5731-01-1)

The 4'-(4-Bromophenyl)acetophenone, with the CAS registry number 5731-01-1 and EINECS registry number 227-236-9, has the systematic name of 1-(4'-bromobiphenyl-4-yl)ethanone. It is a kind of white or pale brown solid, and belongs to the product categories: Aromatic Halides (substituted); Biphenyl & Diphenyl ether; Electronic Chemicals; Bromine Compounds; Biphenyls (Building Blocks for Liquid Crystals); Building Blocks for Liquid Crystals; Functional Materials; C13 to C14; Carbonyl Compounds; Ketones. And the molecular formula of the chemical is C₁₄H₁₁BrO.

The characteristics of 4'-(4-Bromophenyl)acetophenone are as followings: (1)ACD/LogP: 4.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.42; (4)ACD/LogD (pH 7.4): 4.42; (5)ACD/BCF (pH 5.5): 1335.87; (6)ACD/BCF (pH 7.4): 1335.87; (7)ACD/KOC (pH 5.5): 6012.02; (8)ACD/KOC (pH 7.4): 6012.02; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 68.56 cm³; (15)Molar Volume: 202.4 cm³; (16)Polarizability: 27.18×10^-24cm³; (17)Surface Tension: 42.3 dyne/cm; (18)Density: 1.359 g/cm³; (19)Flash Point: 76.7 °C; (20)Enthalpy of Vaporization: 61.92 kJ/mol; (21)Boiling Point: 372.1 °C at 760 mmHg; (22)Vapour Pressure: 9.83E-06 mmHg at 25°C.

Preparation of 4'-(4-Bromophenyl)acetophenone: This chemical can be prepared by acetyl chloride and 4-bromo-biphenyl. The reaction will need reagent aluminum chloride, and the menstruum CH₂Cl₂. The reaction time is 6 hours with temperature of 0°C, and the yield is about 69.6%. 

Uses of 4'-(4-Bromophenyl)acetophenone: It can react with hydrogen cyanide; copper(1+) salt. This reaction will need reagent N-methylpyrrolidin-2-one. The reaction time is 4 hours with temperature of 185°C, and the yield is about 60%.

You should be cautious while dealing with this chemical. It irritates to eyes. It is also toxic to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. Therefore, you had better take the following instructions: Avoid release to the environment. Refer to special instructions safety data sheet; Wear suitable protective clothing, gloves and eye/face protection; In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc2ccc(c1ccc(C(=O)C)cc1)cc2
(2)InChI: InChI=1/C14H11BrO/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(15)9-7-13/h2-9H,1H3
(3)InChIKey: UUVKNCRMWPNBNM-UHFFFAOYAY