4-BUTOXYPHENYLACETONITRILE

The CAS register number of Benzeneacetonitrile,4-butoxy- is 38746-93-9. It also can be called as 4-Butoxybenzeneacetonitrile and the IUPAC name about this chemical is 2-(4-butoxyphenyl)acetonitrile. The molecular formula about this chemical is C₁₂H₁₅NO and the molecular weight is 189.25. This chemical is irritant and may cause inflammation to the skin or other mucous membranes.

Physical properties about Benzeneacetonitrile,4-butoxy- are: (1)ACD/LogP: 2.96; (2)ACD/LogD (pH 5.5): 2.96; (3)ACD/LogD (pH 7.4): 2.96; (4)ACD/BCF (pH 5.5): 104.32; (5)ACD/BCF (pH 7.4): 104.32; (6)ACD/KOC (pH 5.5): 969.11; (7)ACD/KOC (pH 7.4): 969.11; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 33.02 Å²; (11)Index of Refraction: 1.507; (12)Molar Refractivity: 56.29 cm³; (13)Molar Volume: 189.1 cm³; (14)Polarizability: 22.31x10^-24cm³; (15)Surface Tension: 37.5 dyne/cm; (16)Density: 1 g/cm³; (17)Flash Point: 132 °C; (18)Enthalpy of Vaporization: 55.39 kJ/mol; (19)Boiling Point: 312.9 °C at 760 mmHg; (20)Vapour Pressure: 0.000514 mmHg at 25 °C.

Uses of Benzeneacetonitrile,4-butoxy-: it can be used to produce 1-Cyano-1-(4-n-butoxyphenyl)-cyclopentan with 1,4-dibromo-butane. This reaction will need reagent of NaOH. The reaction time is 12 hours with reaction temperature of 110 - 120 °C. The yield is about 74.2%.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1ccc(OCCCC)cc1
(2)InChI: InChI=1/C12H15NO/c1-2-3-10-14-12-6-4-11(5-7-12)8-9-13/h4-7H,2-3,8,10H2,1H3
(3)InChIKey: SKTHXBXIQFAXPC-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C12H15NO/c1-2-3-10-14-12-6-4-11(5-7-12)8-9-13/h4-7H,2-3,8,10H2,1H3
(5)Std. InChIKey: SKTHXBXIQFAXPC-UHFFFAOYSA-N