BIS(4-HYDROXYPHENYL)PHENYLPHOSPHINE OXIDE

The p,p-(Phenylphosphinylidene)bisphenol, with the CAS registry number 795-43-7, is also known as 4-[(4-Hydroxyphenyl)-phenyl-phosphoryl]phenol. This chemical's molecular formula is C₁₈H₁₅O₃P and molecular weight is 310.28. What's more, its systematic name is 4,4'-(Phenylphosphoryl)diphenol and its EINECS number is 212-347-7.

Physical properties of p,p-(Phenylphosphinylidene)bisphenol are: (1)ACD/LogP: 1.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/LogD (pH 7.4): 1.31; (5)ACD/BCF (pH 5.5): 6.77; (6)ACD/BCF (pH 7.4): 5.55; (7)ACD/KOC (pH 5.5): 136.77; (8)ACD/KOC (pH 7.4): 112.04; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 45.34 Å²; (13)Index of Refraction: 1.67; (14)Molar Refractivity: 85.96 cm³; (15)Molar Volume: 230 cm³; (16)Polarizability: 34.08×10^-24 cm³; (17)Surface Tension: 64.9 dyne/cm; (18)Density: 1.34 g/cm³; (19)Flash Point: 296.8 °C; (20)Enthalpy of Vaporization: 88.31 kJ/mol; (21)Boiling Point: 567.2 °C at 760 mmHg; (22)Vapour Pressure: 1.82E-13 mmHg at 25°C.

Preparation: this chemical can be prepared by Phenyl-di-(4-methoxy-phenyl)-phosphinoxyd at the ambient temperature. This reaction will need reagent BBr₃ and solvent CH₂Cl₂ with the reaction time of 24 hours. The yield is about 96%.

Uses of p,p-(Phenylphosphinylidene)bisphenol: it can be used to produce phenylbis[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyloxy)phenyl]phosphane oxide at the temperature of 80 °C. It will need reagent Cs₂CO₃ and solvent dimethylformamide with the reaction time of 18 hours. The yield is about 62%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(c1ccc(O)cc1)(c2ccc(O)cc2)c3ccccc3
(2)InChI: InChI=1/C18H15O3P/c19-14-6-10-17(11-7-14)22(21,16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13,19-20H
(3)InChIKey: FYXPKOPFEGFWHG-UHFFFAOYSA-N