4-TERT-BUTYLPYRIDINE 1-OXIDE

The Pyridine, 4-(1, 1-dimethylethyl)-, 1-oxide, with the CAS registry number 23569-17-7, is also known as 4-tert-Butylpyridine N-oxide. This chemical's molecular formula is C₉H₁₃NO and molecular weight is 151.21. What's more, its systematic name is 4-tert-Butylpyridine 1-oxide.

Physical properties about Pyridine, 4-(1, 1-dimethylethyl)-, 1-oxide are: (1)ACD/LogP: 0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.49; (4)ACD/LogD (pH 7.4): 0.49; (5)ACD/BCF (pH 5.5): 1.38; (6)ACD/BCF (pH 7.4): 1.38; (7)ACD/KOC (pH 5.5): 43.84; (8)ACD/KOC (pH 7.4): 43.84; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 24.11 Å²; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 46.25 cm³; (15)Molar Volume: 159.6 cm³; (16)Polarizability: 18.33×10^-24 cm³; (17)Surface Tension: 31.8 dyne/cm; (18)Density: 0.94 g/cm³; (19)Flash Point: 127.1 °C; (20)Enthalpy of Vaporization: 50.46 kJ/mol; (21)Boiling Point: 286.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0045 mmHg at 25 °C.

Preparation of Pyridine, 4-(1, 1-dimethylethyl)-: this chemical is prepared by 4-tert-Butyl-pyridine. This reaction needs reagents Urea and 95 % HCO₂H. The reaction time is 3 hours with reaction temperature of 20 °C. The yield is about 87 %.

Uses of Pyridine, 4-(1, 1-dimethylethyl)-: it is used to produce other chemicals. For example, it is used to produce 4-tert-Butyl-pyridine. This reaction needs reagents SnCl₂ and TiCl₄. Meanwhile, it needs solvent Benzene. The reaction time is 30 minutes. The yield is about 99 %.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][n+]1ccc(cc1)C(C)(C)C
(2) InChI: InChI=1/C9H13NO/c1-9(2,3)8-4-6-10(11)7-5-8/h4-7H,1-3H3
(3) InChIKey: CMFQXPIZAKBRCG-UHFFFAOYAR