3-TERT-BUTYLTOLUENE

The Benzene,1-(1,1-dimethylethyl)-3-methyl-, with the CAS registry number 1075-38-3, is also known as 3-tert-Butyltoluene. This chemical's molecular formula is C₁₁H₁₆ and molecular weight is 148.24. What's more, its IUPAC name is 1-tert-butyl-3-methylbenzene.

Physical properties of Benzene,1-(1,1-dimethylethyl)-3-methyl- are: (1)ACD/LogP: 4.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.37; (4)ACD/LogD (pH 7.4): 4.37; (5)ACD/BCF (pH 5.5): 1226.54; (6)ACD/BCF (pH 7.4): 1226.54; (7)ACD/KOC (pH 5.5): 5655.58; (8)ACD/KOC (pH 7.4): 5655.58; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 49.46 cm³; (15)Molar Volume: 172.3 cm³; (16)Polarizability: 19.6×10^-24cm³; (17)Surface Tension: 26.9 dyne/cm; (18)Density: 0.859 g/cm³; (19)Flash Point: 60.5 °C; (20)Enthalpy of Vaporization: 40.76 kJ/mol; (21)Boiling Point: 188.8 °C at 760 mmHg; (22)Vapour Pressure: 0.811 mmHg at 25°C.

Preparation: this chemical can be prepared by 51-(a-chloro-isopropyl)-3-methyl-benzene and dimethylzinc at the temperature of -78°C. This reaction will need reagent ZnCl₂ and solvent CH₂Cl₂ with the reaction time of 0.5 hour. The yield is about 84%.

Uses of Benzene,1-(1,1-dimethylethyl)-3-methyl-: it can be used to produce 3-tert-butyl-benzyl bromide by heating. It will need reagents N-bromosuccinimide, azobisisobutyronitrile and solvent CCl₄ with the reaction time of 2 hours. The yield is about 98%.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(cc1C(C)(C)C)C
(2)Std. InChI: InChI=1S/C11H16/c1-9-6-5-7-10(8-9)11(2,3)4/h5-8H,1-4H3
(3)Std. InChIKey: JTIAYWZZZOZUTK-UHFFFAOYSA-N