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CAS No.: | 13031-43-1 |
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Name: | 4-ACETOXYACETOPHENONE |
Article Data: | 97 |
Molecular Structure: | |
Formula: | C10H10O3 |
Molecular Weight: | 178.188 |
Synonyms: | Acetophenone,4'-hydroxy-, acetate (6CI,7CI,8CI);4-Acetoxyacetophenone;p-Acetoxyacetophenone;p-Acetylphenyl acetate; |
EINECS: | 235-894-3 |
Density: | 1.123 g/cm3 |
Melting Point: | 51-55 °C |
Boiling Point: | 290.462 °C at 760 mmHg |
Flash Point: | 126.545 °C |
Solubility: | Slightly soluble in water(4450 mg/L). |
Appearance: | Light beige crystalline powder |
Safety: | 24/25-22 |
PSA: | 43.37000 |
LogP: | 1.81450 |
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The 4'-Acetoxyacetophenone, with the CAS registry number 13031-43-1, is also known as Ethanone, 1-(4-(acetyloxy)phenyl)-. It belongs to the product categories of Aromatic Acetophenones & Derivatives (substituted). Its EINECS registry number is 235-894-3. This chemical's molecular formula is C10H10O3 and molecular weight is 178.18. What's more, both its IUPAC name and systematic name are the same which is called 4-Acetylphenyl acetate. It should be stored in a cool, dry and well-ventilated place. When you are dealing with this chemical, you should be very careful. The gas can not be breathed. Therefore, you should avoid contacting with skin and eyes.
Physical properties about 4'-Acetoxyacetophenone are: (1)ACD/LogP: 1.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.29; (4)ACD/LogD (pH 7.4): 1.29; (5)ACD/BCF (pH 5.5): 5.63; (6)ACD/BCF (pH 7.4): 5.63; (7)ACD/KOC (pH 5.5): 119.88; (8)ACD/KOC (pH 7.4): 119.88; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 47.622 cm3; (15)Molar Volume: 158.593 cm3; (16)Polarizability: 18.879×10-24cm3; (17)Surface Tension: 38.084 dyne/cm; (18)Density: 1.124 g/cm3; (19)Flash Point: 126.545 °C; (20)Enthalpy of Vaporization: 52.983 kJ/mol; (21)Boiling Point: 290.462 °C at 760 mmHg; (22)Vapour Pressure: 0.0020 mmHg at 25 °C.
Preparation of 4'-Acetoxyacetophenone: this chemical can be prepared by acetic acid anhydride with 1-(4-hydroxy-phenyl)-ethanone. This reaction needs reagent Cu(OTf)2 and solvent CH2Cl2 at ambient temperature. The reaction time is 2 hours. The yield is 93 %.
Uses of 4'-Acetoxyacetophenone: it is used to produce other chemicals. For example, it can react with ethane-1,2-diol to get 2-(4-acetoxyphenyl)-2-methyl-1,3-dioxolane. The reaction occurs with reagent p-toluenesulphonic acid and other condition of heating. The yield is 67 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Oc1ccc(cc1)C(=O)C)C
(2) InChI: InChI=1S/C10H10O3/c1-7(11)9-3-5-10(6-4-9)13-8(2)12/h3-6H,1-2H3
(3) InChIKey: SMIOEQSLJNNKQF-UHFFFAOYSA-N