4,4'-DI-TERT-BUTYLBENZOPHENONE

The Methanone,bis[4-(1,1-dimethylethyl)phenyl]- is an organic compound with the formula C₂₁H₂₆O. The systematic name of this chemical is Bis(4-tert-butylphenyl)methanone. With the CAS registry number 15796-82-4, it is also named as 4,4'-Di-tert-butylbenzophenone. Besides, its molecular weight is 294.43.

Physical properties about Methanone,bis[4-(1,1-dimethylethyl)phenyl]- are: (1)ACD/LogP: 6.56; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.56; (4)ACD/LogD (pH 7.4): 6.56; (5)ACD/BCF (pH 5.5): 56630.74; (6)ACD/BCF (pH 7.4): 56630.74; (7)ACD/KOC (pH 5.5): 87865.05; (8)ACD/KOC (pH 7.4): 87865.05; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 17.07 Å²; (12)Index of Refraction: 1.529; (13)Molar Refractivity: 92.82 cm³; (14)Molar Volume: 300.9 cm³; (15)Polarizability: 36.79×10^-24 cm³; (16)Surface Tension: 33.3 dyne/cm; (17)Density: 0.978 g/cm³; (18)Flash Point: 169.3 °C; (19)Enthalpy of Vaporization: 65 kJ/mol; (20)Boiling Point: 399.3 °C at 760 mmHg; (21)Vapour Pressure: 1.39E-06 mmHg at 25 °C.

Preparation: this chemical can be prepared by 4-Tert-butyl-benzoyl chloride. This reaction is a kind of Acylation. It will need reagent AlCl₃. The reaction time is 22 hours with reaction temperature of 25 - 60 °C. The yield is about 79%.

Uses of Methanone,bis[4-(1,1-dimethylethyl)phenyl]-: it can be used to produce Bis-(4-tert-butyl-phenyl)-pyridin-2-yl-methanol at temperature of - 60 °C. It will need solvent diethyl ether. The yield is about 70%.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C21H26O/c1-20(2,3)17-11-7-15(8-12-17)19(22)16-9-13-18(14-10-16)21(4,5)6/h7-14H,1-6H3
(2)InChIKey: YNPFOBWIQVHZMO-UHFFFAOYAK
(3)Std. InChI: InChI=1S/C21H26O/c1-20(2,3)17-11-7-15(8-12-17)19(22)16-9-13-18(14-10-16)21(4,5)6/h7-14H,1-6H3
(4)Std. InChIKey: YNPFOBWIQVHZMO-UHFFFAOYSA-N