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CAS No.: | 1075-38-3 |
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Name: | 3-TERT-BUTYLTOLUENE |
Article Data: | 41 |
Molecular Structure: | |
Formula: | C11H16 |
Molecular Weight: | 148.248 |
Synonyms: | 3-tert-Butyltoluene;1-Methyl-3-tert-butylbenzene;1-tert-Butyl-3-methylbenzene;m-tert-Butyltoluene;Toluene, m-tert-butyl-; |
Density: | 0.859 g/cm3 |
Melting Point: | -41 °C |
Boiling Point: | 188.8 °C at 760 mmHg |
Flash Point: | 60.5 °C |
PSA: | 0.00000 |
LogP: | 3.29250 |
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