1,3-DI-TERT-BUTYLBENZENE

The Benzene,1,3-bis(1,1-dimethylethyl)-, with the CAS registry number 1014-60-4, is also known as m-Di-tert-butylbenzene. It belongs to the product categories of Arenes; Building Blocks; Organic Building Blocks. This chemical's molecular formula is C₁₄H₂₂ and molecular weight is 190.32. What's more, its IUPAC name is 1,3-ditert-butylbenzene.

Physical properties of Benzene,1,3-bis(1,1-dimethylethyl)- are: (1)ACD/LogP: 5.60; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.59; (4)ACD/LogD (pH 7.4): 5.59; (5)ACD/BCF (pH 5.5): 10523.25; (6)ACD/BCF (pH 7.4): 10523.25; (7)ACD/KOC (pH 5.5): 26341.73; (8)ACD/KOC (pH 7.4): 26341.73; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.477; (14)Molar Refractivity: 63.02 cm³; (15)Molar Volume: 222.8 cm³; (16)Polarizability: 24.98×10^-24cm³; (17)Surface Tension: 26 dyne/cm; (18)Density: 0.854 g/cm³; (19)Flash Point: 83.9 °C; (20)Enthalpy of Vaporization: 44.13 kJ/mol; (21)Boiling Point: 223.6 °C at 760 mmHg; (22)Vapour Pressure: 0.143 mmHg at 25°C.

Preparation: this chemical can be prepared by 1,4-di-tert-butyl-benzene at the temperature of 20°C. This reaction will need reagents AlCl₃, H₂O and solvent CS₂ with the reaction time of 10 hours. The yield is about 30%.

Uses of Benzene,1,3-bis(1,1-dimethylethyl)-: it can be used to produce 1-Brom-2,4-di-tert-butyl-benzol at the temperature of 70°C. It will need reagent bromine. The yield is about 89%.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(cc1C(C)(C)C)C(C)(C)C
(2)Std. InChI: InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3
(3)Std. InChIKey: ILNDSSCEZZFNGE-UHFFFAOYSA-N