4-ethylpyridine 1-oxide

The Pyridine, 4-ethyl-,1-oxide, with the CAS registry number 14906-55-9, is also known as 4-Ethylpyridine N-oxide. Its EINECS number is 238-973-0. This chemical's molecular formula is C₇H₉NO and molecular weight is 123.15. What's more, its systematic name is 4-ethylpyridine 1-oxide.

Physical properties of Pyridine, 4-ethyl-,1-oxide are: (1)ACD/LogP: -0.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.21; (4)ACD/LogD (pH 7.4): -0.21; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 18.31; (8)ACD/KOC (pH 7.4): 18.31; (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: 1.508; (14)Molar Refractivity: 36.87 cm³; (15)Molar Volume: 123.6 cm³; (16)Polarizability: 14.61×10^-24 cm³; (17)Surface Tension: 35.6 dyne/cm; (18)Density: 0.99 g/cm³; (19)Flash Point: 125 °C; (20)Enthalpy of Vaporization: 50.1 kJ/mol; (21)Boiling Point: 283.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00552 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-ethyl-pyridine by heating. This reaction will need reagent 30percent hydrogen peroxide and solvent acetic acid with the reaction time of 24 hours. The yield is about 100%.

Uses of Pyridine, 4-ethyl-,1-oxide: it can be used to produce 4-ethyl-pyridine-2-carbonitrile at the ambient temperature. It will need reagent dimethylcarbamyl chloride and solvent CH₂Cl₂ with the reaction time of 24 hours. The yield is about 98%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: [O-][n+]1ccc(cc1)CC
(2)InChI: InChI=1/C7H9NO/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3
(3)InChIKey: VFJRXOXKSUBBMR-UHFFFAOYAO