2-Propynoic acid,3-phenyl-, methyl ester (4891-38-7)

The Methyl phenylpropiolate with the CAS number 4891-38-7 is also called 2-Propynoic acid,3-phenyl-, methyl ester. Both the systematic name and IUPAC name are methyl 3-phenylprop-2-ynoate. Its molecular formula is C₁₀H₈O₂. This chemical belongs to the following product categories: (1)C10 to C11; (2)Carbonyl Compounds; (3)Esters.

The properties of the chemical are: (1)ACD/LogP: 3.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.19; (4)ACD/LogD (pH 7.4): 3.19; (5)ACD/BCF (pH 5.5): 155.78; (6)ACD/BCF (pH 7.4): 155.78; (7)ACD/KOC (pH 5.5): 1291.22; (8)ACD/KOC (pH 7.4): 1291.22; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3Ų; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 45.13 cm³; (15)Molar Volume: 142.5 cm³; (16)Polarizability: 17.89×10^-24cm³; (17)Surface Tension: 43.7 dyne/cm; (18)Enthalpy of Vaporization: 48.51 kJ/mol; (19)Vapour Pressure: 0.025 mmHg at 25°C.

Preparation: This chemical can be prepared by the reaction of diazomethane and phenylpropynoic acid. This reaction needs reagent diethyl ether. The yield is 70%.

Uses: This chemical can prepare 3t-phenyl-prop-2-en-1-ol. This reaction needs reagent LiAlH₄ and diethyl ether.

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. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C#Cc1ccccc1)OC
(2)InChI: InChI=1/C10H8O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,1H3
(3)InChIKey: JFGWPXKGINUNDH-UHFFFAOYAR