2-Propynoic acid,3-phenyl-, ethyl ester (2216-94-6)

The Ethyl phenylpropiolate with the CAS number 2216-94-6 is also called 2-Propynoic acid,3-phenyl-, ethyl ester. Both the systematic name and IUPAC name are ethyl 3-phenylprop-2-ynoate. Its molecular formula is C₁₁H₁₀O₂. The EINECS registry number is 218-703-8. This chemcial belongs to the following product categories: (1)Acetylenes; (2)Acetylenic Carboxylic Acids & Their Derivatives; (3)C10 to C11; (4)Carbonyl Compounds; (5)Esters. It should be stored at 2-8°C.

The properties of the Ethyl phenylpropiolate are: (1)ACD/LogP: 3.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.72; (4)ACD/LogD (pH 7.4): 3.72; (5)ACD/BCF (pH 5.5): 394.75; (6)ACD/BCF (pH 7.4): 394.75; (7)ACD/KOC (pH 5.5): 2512.19; (8)ACD/KOC (pH 7.4): 2512.19; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 49.77 cm³; (15)Molar Volume: 159 cm³; (16)Polarizability: 19.73×10^-24cm³; (17)Surface Tension: 42.8 dyne/cm; (18)Enthalpy of Vaporization: 50.29 kJ/mol; (19)Vapour Pressure: 0.0094 mmHg at 25°C.

Preparation: This chemical can be prepared by the reaction of phenylpropynoic acid and ethanol. This reaction needs reagent CBr₄ at heating condition. The reaction time is 26 hours. The yield is 87%.

Uses: This chemical can prepare phenylpropynoic acid. This reaction needs reagent aq.-ethanolic NaOH.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes. Therefore, you should take the following instructions. You should avoid this chemical contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C#Cc1ccccc1)OCC
(2)InChI: InChI=1/C11H10O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3
(3)InChIKey: ACJOYTKWHPEIHW-UHFFFAOYAC