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4-Ethylphenylacetonitrile

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Name

4-Ethylphenylacetonitrile

EINECS -0
CAS No. 51632-28-1 Density 0.978g/cm3
PSA 23.79000 LogP 2.31508
Solubility N/A Melting Point N/A
Formula C10H11N Boiling Point 252.8 °C at 760 mmHg
Molecular Weight 145.204 Flash Point 116.1 °C
Transport Information N/A Appearance N/A
Safety 23-36/37/39 Risk Codes 20/21/22
Molecular Structure Molecular Structure of 51632-28-1 (4-ETHYLPHENYLACETONITRILE) Hazard Symbols IrritantXi
Synonyms

Acetonitrile,(p-ethylphenyl)- (6CI,7CI);(4-Ethylphenyl)acetonitrile;4-Ethylbenzeneacetonitrile;4-Ethylbenzyl cyanide;

Article Data 9

4-Ethylphenylacetonitrile Specification

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

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