Benzeneacetonitrile,4-ethyl- (51632-28-1)

The 4-Ethylphenylacetonitrile, with cas registry number 51632-28-1, has the systematic name of (4-ethylphenyl)acetonitrile. And its IUPAC name is 2-(4-ethylphenyl)acetonitrile. Besides this, it is also called benzeneacetonitrile, 4-ethyl-. What's more, its refractive index is 1.5164.

Physical properties about this chemical are: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.44; (4)ACD/LogD (pH 7.4): 2.44; (5)ACD/BCF (pH 5.5): 42.14; (6)ACD/BCF (pH 7.4): 42.14; (7)ACD/KOC (pH 5.5): 506.51; (8)ACD/KOC (pH 7.4): 506.51; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 23.79 Å²; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 45.26 cm³; (15)Molar Volume: 148.4 cm³; (16)Polarizability: 17.94×10^-24cm³; (17)Surface Tension: 38 dyne/cm; (18)Enthalpy of Vaporization: 49.02 kJ/mol; (19)Vapour Pressure: 0.0189 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-ethyl-benzyl chloride and hydrocyanic acid; sodium salt. This reaction will need reagent ethanol.

When you are using this chemical, please be cautious about it as the following:
The 4-Ethylphenylacetonitrile is harmful by inhalation, in contact with skin and if swallowed.  When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
(1)SMILES: N#CCc1ccc(cc1)CC
(2)InChI: InChI=1/C10H11N/c1-2-9-3-5-10(6-4-9)7-8-11/h3-6H,2,7H2,1H3
(3)InChIKey: NCPKDFDQDZMXCO-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C10H11N/c1-2-9-3-5-10(6-4-9)7-8-11/h3-6H,2,7H2,1H3
(5)Std. InChIKey: NCPKDFDQDZMXCO-UHFFFAOYSA-N