ACETOPHENONE-D8

The Ethanone-2,2,2-d3,1-(phenyl-2,3,4,5,6-d5)-, with the CAS registry number 19547-00-3, is also known as Acetophenone-d8(8CI). It belongs to the product categories of A; Alphabetical Listings; Stable Isotopes. Its EINECS registry number is 217-770-0. This chemical's molecular formula is C₈D₈O and molecular weight is 128.2. What's more, its systematic name and its IUPAC name are the same which is called 1-(²H₅)Phenyl(²H₃)ethanone. It should be preserved hermetically and put in a cool and dry place.

Physical properties about Ethanone-2,2,2-d3,1-(phenyl-2,3,4,5,6-d5)-: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.66; (4)ACD/LogD (pH 7.4): 1.66; (5)ACD/BCF (pH 5.5): 10.85; (6)ACD/BCF (pH 7.4): 10.85; (7)ACD/KOC (pH 5.5): 191.75; (8)ACD/KOC (pH 7.4): 191.75; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 36.28 cm³; (15)Molar Volume: 120.9 cm³; (16)Surface Tension: 34.1 dyne/cm; (17)Density: 1.059 g/cm³; (18)Flash Point: 80.9 °C; (19)Enthalpy of Vaporization: 43.82 kJ/mol; (20)Boiling Point: 202 °C at 760 mmHg; (21)Vapour Pressure: 0.299 mmHg at 25 °C; (22)Melting point: 19-20 °C.

Preparation of Ethanone-2,2,2-d3,1-(phenyl-2,3,4,5,6-d5)-: The reactant is 1-Phenyl-ethanone. The reaction occurs with reagent Deuterium oxideand sodium deuteroxide at temperature of 400 - 410 °C for 12 hours. The yield is 73 %.

Uses of Ethanone-2,2,2-d3,1-(phenyl-2,3,4,5,6-d5)-: it is used to produce other chemicals. For example, it is used to produce Acetophenone-oxime-d8. The reaction occurs with reagent KOH and solvent D₂O at temperature of 89.85 - 99.85 °C for 3.5 hours. The yield is 95 %.



When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes and it may cause damage to health. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]c1c(c([2H])c([2H])c([2H])c1[2H])C(=O)C([2H])([2H])[2H]
(2) InChI: InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i1D3,2D,3D,4D,5D,6D
(3) InChIKey: KWOLFJPFCHCOCG-JGUCLWPXEP