Benzeneacetonitrile,4-ethoxy- (6775-77-5)

The 4-Ethoxyphenylacetonitrile, with the CAS registry number 6775-77-5, has the systematic name of (4-Ethoxyphenyl)acetonitrile. It belongs to the product category of Aromatic Nitriles. And the molecular formula of the chemical is C₁₀H₁₁NO.

The characteristics of 4-Ethoxyphenylacetonitrile are as followings: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.9; (4)ACD/LogD (pH 7.4): 1.9; (5)ACD/BCF (pH 5.5): 16.25; (6)ACD/BCF (pH 7.4): 16.25; (7)ACD/KOC (pH 5.5): 256.01; (8)ACD/KOC (pH 7.4): 256.01; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 33.02 Å²; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 47.02 cm³; (15)Molar Volume: 156.1 cm³; (16)Polarizability: 18.64×10^-24cm³; (17)Surface Tension: 38.3 dyne/cm; (18)Density: 1.032 g/cm³; (19)Flash Point: 118.7 °C; (20)Enthalpy of Vaporization: 52.12 kJ/mol; (21)Boiling Point: 282.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00337 mmHg at 25°C.

Uses of 4-Ethoxyphenylacetonitrile: It can react with 1,4-dibromo-butane to produce 1-(4-ethoxy-phenyl)-cyclopentanecarbonitrile. This reaction will need reagent NaOH. The reaction time is 12 hours with temperature 110-120°C, and the yield is about 73.2%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#CCc1ccc(OCC)cc1
(2)InChI: InChI=1/C10H11NO/c1-2-12-10-5-3-9(4-6-10)7-8-11/h3-6H,2,7H2,1H3
(3)InChIKey: PQXBQWKKJUWNDI-UHFFFAOYAP