79966-73-7

The CAS registry number of Benzeneacetonitrile,2-nitro-6-(phenylmethoxy)- is 79966-73-7. The systematic name is 2-(2-benzyloxy-6-nitro-phenyl)acetonitrile. In addition, the molecular formula is C₁₅H₁₂N₂O₃ and the molecular weight is 268.27. It should be stored in a airtight, cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 3.20; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 123; (5)ACD/BCF (pH 7.4): 123; (6)ACD/KOC (pH 5.5): 1092; (7)ACD/KOC (pH 7.4): 1092; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 78.84 Å²; (11)Index of Refraction: 1.609; (12)Molar Refractivity: 73.427 cm³; (13)Molar Volume: 212.179 cm³; (14)Polarizability: 29.109 ×10^-24cm³; (15)Surface Tension: 54.485 dyne/cm; (16)Density: 1.264 g/cm³; (17)Flash Point: 225.815 °C; (18)Enthalpy of Vaporization: 70.852 kJ/mol; (19)Boiling Point: 449.774 °C at 760 mmHg.

Preparation of Benzeneacetonitrile,2-nitro-6-(phenylmethoxy)-: it can be prepared by benzyl-(3-nitro-phenyl)-ether and (4-chloro-phenoxy)-acetonitrile. This reaction will need reagent tBuOK and solvent dimethylformamide. The reaction time is 30 minutes at reaction temperature of -20--10 °C. The yield is about 63%.

Uses of Benzeneacetonitrile,2-nitro-6-(phenylmethoxy)-: it can be used to get indol-4-ol. This reaction will need reagents H₂ and acetic acid, catalyst Pd/C (10percent Pd) and solvent ethanol. The reaction time is 2 hours with ambient temperature. The yield is about 81%.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(cc1)COc2cccc(c2CC#N)[N+](=O)[O-]
(2)InChI: InChI=1/C15H12N2O3/c16-10-9-13-14(17(18)19)7-4-8-15(13)20-11-12-5-2-1-3-6-12/h1-8H,9,11H2
(3)InChIKey: PZQWVDWHYKSYDC-UHFFFAOYAV