Ethyl phenylcyanoacetate (4553-07-5)

The Ethyl phenylcyanoacetate is an organic compound with the formula C₁₁H₁₁NO₂. The systematic name of this chemical is ethyl 2-cyano-2-phenylacetate. With the CAS registry number 4553-07-5, it is also named as Benzeneacetic acid, α-cyano-, ethyl ester. The product's categories are Aliphatics; Esters; C10 to C11; Carbonyl Compounds. Besides, it is a clear colorless to light yellow liquid, which should be stored in a cool, dry place at room temperature.

Physical properties about Ethyl phenylcyanoacetate are: (1)ACD/LogP: 2.17 ; (2)#H bond acceptors: 3; (3)#Freely Rotating Bonds: 4; (4)Polar Surface Area: 50.09 Å²; (5)Index of Refraction: 1.518; (6)Molar Refractivity: 51.39 cm³; (7)Molar Volume: 169.3 cm³; (8)Polarizability: 20.37×10^-24cm³; (9)Surface Tension: 43.4 dyne/cm; (10)Density: 1.117 g/cm³; (11)Flash Point: 137.5 °C; (12)Enthalpy of Vaporization: 51.34 kJ/mol; (13)Boiling Point: 275 °C at 760 mmHg; (14)Vapour Pressure: 0.00523 mmHg at 25°C.

Preparation: this chemical can be prepared by Phenylacetonitrile and Carbonic acid diethyl ester. This reaction will need reagent sodium hydride and solvent dimethylsulfoxide. The yield is about 83%.

Uses of Ethyl phenylcyanoacetate: it can be used to produce 2-cyano-2-phenyl-butyric acid ethyl ester. It will need reagent ethanolic sodium ethylate.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection and do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C(C#N)c1ccccc1
(2)InChI: InChI=1/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3 CopyCopied
(3)InChIKey: SXIRJEDGTAKGKU-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
(5)Std. InChIKey: SXIRJEDGTAKGKU-UHFFFAOYSA-N