4-ACETYL-3-HYDROXYPHENYL ACETATE

The Ethanone, 1-[4-(acetyloxy)-2-hydroxyphenyl]-, with the CAS registry number of 42059-48-3, is also known as 4'-Acetoxy-2'-hydroxyacetophenone. This chemical's molecular formula is C₁₀H₁₀O₄ and molecular weight is 194.18. What's more, its systematic name is called 4-Acetyl-3-hydroxyphenyl acetate.

Physical properties about Ethanone, 1-[4-(acetyloxy)-2-hydroxyphenyl]- are: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 19.51; (6)ACD/BCF (pH 7.4): 19.32; (7)ACD/KOC (pH 5.5): 291.87; (8)ACD/KOC (pH 7.4): 289.01; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 49.5 cm³; (15)Molar Volume: 157 cm³; (16)Surface Tension: 46 dyne/cm; (17)Density: 1.236 g/cm³; (18)Flash Point: 131.4 °C; (19)Enthalpy of Vaporization: 59.66 kJ/mol; (20)Boiling Point: 331.2 °C at 760 mmHg; (21)Vapour Pressure: 8.2E-05 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of Acetic acid anhydride with 1-(2, 4-Dihydroxy-phenyl)-ethanone. This reaction needs reagents Pyridine and Al₂O₃. The reaction time is 1 hour with reaction temperature of 95-97 °C. The yield is about 65 %.

Uses of Ethanone, 1-[4-(acetyloxy)-2-hydroxyphenyl]-: it is used to produce other chemicals. For example, it is used to produce 7-Acetoxy-4-oxo-4H-chromene-3-carbaldehyde by heating. The reaction time is 6 hours. The yield is about 49 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccc(OC(=O)C)cc1O)C
(2) InChI: InChI=1/C10H10O4/c1-6(11)9-4-3-8(5-10(9)13)14-7(2)12/h3-5,13H,1-2H3
(3) InChIKey: XBBMROOTCQXGMR-UHFFFAOYAG