PHENOXYACETONITRILE

The Acetonitrile,2-phenoxy-, with the CAS registry number 3598-14-9, has the systematic name and IUPAC name of phenoxyacetonitrile. It is a kind of clear light yellow-brown liquid, and belongs to the following product categories: Aromatic Nitriles; C8 to C9; Cyanides/Nitriles; Nitrogen Compounds. And the molecular formula of the chemical is C₈H₇NO.

The characteristics of Acetonitrile,2-phenoxy- are as followings: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 33.02 Å²; (7)Index of Refraction: 1.519; (8)Molar Refractivity: 37.47 cm³; (9)Molar Volume: 123.3 cm³; (10)Polarizability: 14.85×10^-24cm³; (11)Surface Tension: 40.9 dyne/cm; (12)Density: 1.079 g/cm³; (13)Flash Point: 99.7 °C; (14)Enthalpy of Vaporization: 47.73 kJ/mol; (15)Boiling Point: 240.4 °C at 760 mmHg; (16)Vapour Pressure: 0.0381 mmHg at 25°C.

Preparation of Acetonitrile,2-phenoxy-: This chemical can be prepared by chloroacetonitrile and phenol. The reaction will need reagent methyl trichloroacetate, K₂CO₃, 18-crown-6. The reaction time is 2 hours with temperature of 150°C, and the yield is about 81%. 

Uses of Acetonitrile,2-phenoxy-: It can react with quinoline 1-oxide to produce 2-cyanomethylquinoline 1-oxide. This reaction will need reagent t-BuOK, and the menstruum tetrahydrofuran. The reaction time is 2 hours with ambient temperature, and the yield is about 48.9%.  

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better wear suitable protective clothing.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#CCOc1ccccc1
(2)InChI: InChI=1/C8H7NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,7H2
(3)InChIKey: VLLSCJFPVSQXDM-UHFFFAOYAM