METHYL 4-METHYLPHENYLACETATE

The Benzeneacetic acid,4-methyl-, methyl ester, with the CAS registry number 23786-13-2, is also known as Methyl (4-methylphenyl)acetate. Its EINECS registry number is 245-885-6. This chemical's molecular formula is C₁₀H₁₂O₂ and molecular weight is 164.20. What's more, its IUPAC name is called Methyl 2-(4-methylphenyl)acetate. When you are dealing with this chemical, you should avoid contacting with skin and eyes. In addition, it should be kept at 2-8 °C.

Physical properties about Benzeneacetic acid,4-methyl-, methyl ester are: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 2.43; (5)ACD/BCF (pH 5.5): 41.09; (6)ACD/BCF (pH 7.4): 41.09; (7)ACD/KOC (pH 5.5): 497.46; (8)ACD/KOC (pH 7.4): 497.46; (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: 1.505; (14)Molar Refractivity: 47.03 cm³; (15)Molar Volume: 158.5 cm³; (16)Surface Tension: 35.1 dyne/cm; (17)Density: 1.035 g/cm³; (18)Flash Point: 100.2 °C; (19)Enthalpy of Vaporization: 46.41 kJ/mol; (20)Boiling Point: 227.5 °C at 760 mmHg; (21)Vapour Pressure: 0.0773 mmHg at 25 °C.

Preparation of Benzeneacetic acid,4-methyl-, methyl ester: this chemical can be prepared by 1-p-Tolyl-ethanone with Methanol. This reaction needs reagents BF₃*O(C₂H₅)₃, Pb(OAc)₄ and solvent benzene at ambient temperature. The reaction time is 5 hours. The yield is 85 %.

Uses of Benzeneacetic acid,4-methyl-, methyl ester: it is used to produce other chemicals. For example, it can react with Acrylic acid methyl ester to get 2-p-Tolyl-pentanedioic acid dimethyl ester. The reaction occurs with reagent crown ether*KOtBu. The reaction time is 2 hours. The yield is 80 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)Cc1ccc(cc1)C
(2) InChI: InChI=1S/C10H12O2/c1-8-3-5-9(6-4-8)7-10(11)12-2/h3-6H,7H2,1-2H3
(3) InChIKey: LSAGWGNECLEVPE-UHFFFAOYSA-N