4,6-Dibenzoylresorcinol

The 4,6-Dibenzoylresorcinol is an organic compound with the formula C₂₀H₁₄O₄. The IUPAC name of this chemical is (5-benzoyl-2,4-dihydroxyphenyl)-phenylmethanone. With the CAS registry number 3088-15-1, it is also named as (4,6-Dihydroxy-1,3-phenylene)bis(phenylmethanone).

Physical properties about 4,6-Dibenzoylresorcinol are: (1)ACD/LogP: 5.86; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.61; (4)ACD/LogD (pH 7.4): 3.65; (5)ACD/BCF (pH 5.5): 9402.35; (6)ACD/BCF (pH 7.4): 102.11; (7)ACD/KOC (pH 5.5): 20646.93; (8)ACD/KOC (pH 7.4): 224.24; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 89.6 cm³; (15)Molar Volume: 242.5 cm³; (16)Polarizability: 35.52×10^-24cm³; (17)Surface Tension: 60.5 dyne/cm; (18)Density: 1.312 g/cm³; (19)Flash Point: 300.2 °C; (20)Enthalpy of Vaporization: 86.05 kJ/mol; (21)Boiling Point: 549.6 °C at 760 mmHg; (22)Vapour Pressure: 1.09E-12 mmHg at 25°C.

Preparation: this chemical can be prepared by benzoyl chloride and 1,3-dimethoxy-benzene. This reaction will need reagent AlCl₃ and solvent CH₂Cl₂. The reaction time is 72 hours at ambient temperature. The yield is about 57%.

Uses of 4,6-Dibenzoylresorcinol: it can be used to produce 4-(2,4-dibenzoyl-5-hydroxy-phenoxymethyl)-benzonitrile by heating. It will need reagent K₂CO₃, KI, Bu₄NHSO₄ and solvent 1,2-dichloro-ethane, H₂O with reaction time of 18 hours. The yield is about 60%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(c(O)cc1O)C(=O)c2ccccc2)c3ccccc3
(2)InChI: InChI=1/C20H14O4/c21-17-12-18(22)16(20(24)14-9-5-2-6-10-14)11-15(17)19(23)13-7-3-1-4-8-13/h1-12,21-22H
(3)InChIKey: GOZHNJTXLALKRL-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C20H14O4/c21-17-12-18(22)16(20(24)14-9-5-2-6-10-14)11-15(17)19(23)13-7-3-1-4-8-13/h1-12,21-22H
(5)Std. InChIKey: GOZHNJTXLALKRL-UHFFFAOYSA-N