METHYL 4-ACETOXYBENZOATE

The Benzoic acid,4-(acetyloxy)-, methyl ester, with the CAS registry number 24262-66-6, is also known as 4-Acetoxybenzoic acid methyl ester. This chemical's molecular formula is C₁₀H₁₀O₄ and molecular weight is 194.18. What's more, its systematic name is Methyl 4-(acetyloxy)benzoate and it belongs to the product categories of Aromatic Esters; C₁₀ to C₁₁; Carbonyl Compounds; Esters. The product is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Besides, it should be protected from oxidizers.

Physical properties of Benzoic acid,4-(acetyloxy)-, methyl ester are: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.36; (6)ACD/BCF (pH 7.4): 13.36; (7)ACD/KOC (pH 5.5): 222.56; (8)ACD/KOC (pH 7.4): 222.56; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.51; (14)Molar Refractivity: 49.36 cm³; (15)Molar Volume: 164.9 cm³; (16)Polarizability: 19.57×10^-24 cm³; (17)Surface Tension: 39.5 dyne/cm; (18)Density: 1.177 g/cm³; (19)Flash Point: 141.6 °C; (20)Enthalpy of Vaporization: 52.64 kJ/mol; (21)Boiling Point: 287.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00251 mmHg at 25°C.

Preparation: this chemical can be prepared by iodomethane and 4-acetoxy-benzoic acid at the temperature of 10-15 °C. This reaction will need reagent CsF and solvent dimethylformamide with the reaction time of 24 hours. The yield is about 79%.

Uses of Benzoic acid,4-(acetyloxy)-, methyl ester: it can be used to produce 4-hydroxy-benzoic acid methyl ester at the temperature of 100 °C. It will need reagent K₂CO₃ and solvent 1-methyl-pyrrolidin-2-one with the reaction time of 3 hours. The yield is about 92%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccc(cc1)C(=O)OC)C
(2)InChI: InChI=1/C10H10O4/c1-7(11)14-9-5-3-8(4-6-9)10(12)13-2/h3-6H,1-2H3
(3)InChIKey: PGJQPLVEUVHSFQ-UHFFFAOYSA-N