4-N-OCTYLOXYBENZONITRILE

The Benzonitrile,4-(octyloxy)-, with CAS registry number 88374-55-4, belongs to the following product categories: (1)Aromatic Nitriles; (2)Anisoles, Alkyloxy Compounds & Phenylacetates; (3)Nitriles; (4)C10 to C27; (5)Cyanides/Nitriles; (6)Nitrogen Compounds. It has the systematic name of 4-(octyloxy)benzonitrile. This chemical is a kind of off-white low melting solid or yellow liquid. And the chemical formula of this chemical is C₁₅H₂₁NO.

Physical properties of Benzonitrile,4-(octyloxy)-: (1)ACD/LogP: 5.59; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.59; (4)ACD/LogD (pH 7.4): 5.59; (5)ACD/BCF (pH 5.5): 10428.76; (6)ACD/BCF (pH 7.4): 10428.76; (7)ACD/KOC (pH 5.5): 26172.21; (8)ACD/KOC (pH 7.4): 26172.21; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 33.02 Å²; (13)Index of Refraction: 1.502; (14)Molar Refractivity: 70.1 cm³; (15)Molar Volume: 237.4 cm³; (16)Polarizability: 27.79×10^-24cm³; (17)Surface Tension: 38.6 dyne/cm; (18)Density: 0.97 g/cm³; (19)Flash Point: 150.3 °C; (20)Enthalpy of Vaporization: 60.14 kJ/mol; (21)Boiling Point: 356.2 °C at 760 mmHg; (22)Vapour Pressure: 2.97E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-hydroxy-benzonitrile and 1-bromo-octane. This reaction will need reagent  NaH and solvent dimethylformamide. The yield is about 89%.

When you are using this chemical, please be cautious about it as the following:
The Benzonitrile,4-(octyloxy)- is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(OCCCCCCCC)cc1
(2)InChI: InChI=1/C15H21NO/c1-2-3-4-5-6-7-12-17-15-10-8-14(13-16)9-11-15/h8-11H,2-7,12H2,1H3
(3)InChIKey: GFNSBTARZPEIPN-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C15H21NO/c1-2-3-4-5-6-7-12-17-15-10-8-14(13-16)9-11-15/h8-11H,2-7,12H2,1H3
(5)Std. InChIKey: GFNSBTARZPEIPN-UHFFFAOYSA-N