CAS No.2454-35-5,3'-Acetoxyacetophenone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2454-35-5
Name:	3'-Acetoxyacetophenone
Article Data:	21

Formula:	C₁₀H₁₀O₃
Molecular Weight:	178.188
Synonyms:	m-Acetylphenyl acetate;NSC 174054;Acetophenone,3'-hydroxy-, acetate (6CI,7CI,8CI);3-Acetylphenyl acetate;
EINECS:	219-524-8
Density:	1.123 g/cm³
Melting Point:	46 °C
Boiling Point:	290.3 °C at 760 mmHg
Flash Point:	126.5 °C
Appearance:	COA
Risk Codes:	R36/37/38
PSA:	43.37000
LogP:	1.81450

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Specification

The 3'-Acetoxyacetophenone, with the CAS registry number 2454-35-5, is also known as ethanone, 1-[3-(acetyloxy)phenyl]-. Its molecular formula is C₁₀H₁₀O₃ and its IUPAC name is (3-acetylphenyl) acetate. Moreover, this chemical is used as pharmaceutical intermediates. It belongs to the product category Aromatic Acetophenones & Derivatives (substituted).

Other characteristics of the 3'-Acetoxyacetophenone can be summarised as followings: (1)ACD/LogP: 1.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.25; (4)ACD/LogD (pH 7.4): 1.25; (5)ACD/BCF (pH 5.5): 5.27; (6)ACD/BCF (pH 7.4): 5.27; (7)ACD/KOC (pH 5.5): 114.3; (8)ACD/KOC (pH 7.4): 114.3; (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: 47.62 cm³; (15)Molar Volume: 158.5 cm³; (16)Polarizability: 18.87×10^-24cm³; (17)Surface Tension: 38 dyne/cm; (18)Density: 1.123 g/cm³; (19)Flash Point: 126.5 °C; (20)Enthalpy of Vaporization: 52.97 kJ/mol; (21)Boiling Point: 290.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00208 mmHg at 25°C.

Production method of the 3'-Acetoxyacetophenone: It could be obtained by the reactants of acetyl bromide and 1-(3-hydroxy-phenyl)-ethanone. This reaction needs the reagents of p-nitrophenyl carbonate Merrifield resin, Cs₂CO₃, ZnBr₂, and the solvents of dimethylformamide, CH₂Cl₂. The yield is 75 %. In addition, this reaction should be taken for 24 hours at the temperature of 20 °C. The type for this reaciton is solid phase reaction and it needs two steps.

the 3'-Acetoxyacetophenone could be obtained by the reactants of acetyl bromide and 1-(3-hydroxy-phenyl)-ethanone

Uses of the 3'-Acetoxyacetophenone: It could be used to produce the acetic acid 3-[2-(3-acetoxy-phenyl)-1-methyl-propenyl]-phenyl ester. This reaction needs the reagents of TiCl₃, Zn-Cu couple, and the solvent of 1,2-dimethoxy-ethane. The yield is 75 %. In addition, this reaction should be taken for 16 hours by heating.

the 3'-Acetoxyacetophenone could be used to produce the acetic acid 3-[2-(3-acetoxy-phenyl)-1-methyl-propenyl]-phenyl ester

You can still convert the following datas into molecular structure:
1.SMILES: O=C(Oc1cc(ccc1)C(=O)C)C
2.InChI: InChI=1/C10H10O3/c1-7(11)9-4-3-5-10(6-9)13-8(2)12/h3-6H,1-2H3
3.InChIKey: OTHYPAMNTUGKDK-UHFFFAOYAZ