ACETYLSALICYLIC ACID METHYL ESTER

The Benzoic acid, 2-(acetyloxy)-, methyl ester, with the CAS registry number 580-02-9, is also known as Methyl o-acetoxybenzoate. It belongs to the product category of Aromatic Esters. And its EINECS registry number is 209-450-4. This chemical's molecular formula is C₁₀H₁₀O₄ and molecular weight is 194.18. What's more, its IUPAC name is Methyl 2-acetyloxybenzoate. Besides, this chemical has less gastrointestinal side effects than aspirin.

Physical properties about Benzoic acid, 2-(acetyloxy)-, methyl ester are: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.47; (4)ACD/LogD (pH 7.4): 1.47; (5)ACD/BCF (pH 5.5): 7.71; (6)ACD/BCF (pH 7.4): 7.71; (7)ACD/KOC (pH 5.5): 150.2; (8)ACD/KOC (pH 7.4): 150.2; (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: 121.4 °C; (20)Enthalpy of Vaporization: 49.24 kJ/mol; (21)Boiling Point: 254.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0168 mmHg at 25 °C.

Preparation of Benzoic acid, 2-(acetyloxy)-, methyl ester: this chemical is prepared by reaction of 2-Hydroxy-benzoic acid methyl ester with Acetic acid anhydride at ambient temperature. The reaction needs reagent Cu(OTf)₂ and solvent CH₂Cl₂. The reaction time is 1 hour. The yield is about 98 %.

Uses of Benzoic acid, 2-(acetyloxy)-, methyl ester: 1.) it can be used as a fixative for spices; 2.) it is used to produce other chemicals. For example, it is used to produce 2-Hydroxy-benzoic acid methyl ester. This reaction needs catalyst TsOH/SiO₂. Meanwhile, it needs solvents Benzene and H₂O. The reaction time is 40 hours with reaction temperature of 80 °C. The yield is about 98 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Oc1ccccc1C(=O)OC)C
(2) InChI: InChI=1/C10H10O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H3
(3) InChIKey: ONWPLBKWMAUFGZ-UHFFFAOYAR