ETHYL 4-ACETYLBENZOATE

The Ethyl 4-acetylbenzoate, with the CAS registry number 38430-55-6, is also known as Benzoic acid, 4-acetyl-, ethyl ester. It belongs to the product categories of Aromatic Esters; C10 to C11; Carbonyl Compounds; Esters. This chemical's molecular formula is C₁₁H₁₂O₃ and molecular weight is 192.21. Its systematic name is called ethyl 4-acetylbenzoate. This chemical is white to beige crystalline powder.

Physical properties of Ethyl 4-acetylbenzoate: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.6; (4)ACD/LogD (pH 7.4): 2.6; (5)ACD/BCF (pH 5.5): 56.01; (6)ACD/BCF (pH 7.4): 56.01; (7)ACD/KOC (pH 5.5): 620.88; (8)ACD/KOC (pH 7.4): 620.88; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.512; (13)Molar Refractivity: 52.68 cm³; (14)Molar Volume: 175.3 cm³; (15)Surface Tension: 38.5 dyne/cm; (16)Density: 1.096 g/cm³; (17)Flash Point: 135.8 °C; (18)Enthalpy of Vaporization: 55.08 kJ/mol; (19)Boiling Point: 310 °C at 760 mmHg; (20)Vapour Pressure: 0.000617 mmHg at 25°C.

Preparation: this chemical can be prepared by acetyl chloride and 4-bromo-benzoic acid ethyl ester. This reaction is a kind of Negishi coupling reaction. It will need reagent ZnBr₂, CoBr₂, bis(triphenylphosφne)palladium chloride and solvent acetonitrile. The reaction temperature is 20 ℃. The yield is about 64%.

Uses of Ethyl 4-acetylbenzoate: it can be used to produce 4-(1-hydroxy-ethyl)-benzoic acid ethyl ester. This reaction is a kind of Reduction. It will need reagent NaBH₄ and solvent ethanol.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1ccc(C(=O)C)cc1
(2)InChI: InChI=1/C11H12O3/c1-3-14-11(13)10-6-4-9(5-7-10)8(2)12/h4-7H,3H2,1-2H3
(3)InChIKey: GLOAPLPTWAXAIG-UHFFFAOYAD