2-Propanone,1,3-bis(4-bromophenyl)- (54523-47-6)

The 1,3-Bis(4-bromophenyl)propanone, with the cas registry number 54523-47-6, has the systematic name of 1,3-bis(4-bromophenyl)propan-2-one. It belongs to the product categories of Naphthyridine and Quinoline. And the molecular formula of the chemical is C₁₅H₁₂Br₂O.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.11; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 1635; (6)ACD/BCF (pH 7.4): 1635; (7)ACD/KOC (pH 5.5): 6948; (8)ACD/KOC (pH 7.4): 6948; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 80.332 cm³; (15)Molar Volume: 228.948 cm³; (16)Polarizability: 31.846×10^-24cm³; (17)Surface Tension: 47.755 dyne/cm; (18)Density: 1.608 g/cm³; (19)Flash Point: 113.805 °C; (20)Enthalpy of Vaporization: 68.225 kJ/mol; (21)Boiling Point: 427.298 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc2ccc(CC(=O)Cc1ccc(Br)cc1)cc2
(2)InChI: InChI=1/C15H12Br2O/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2
(3)InChIKey: DQQKEYDDVSREIE-UHFFFAOYAC