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| CAS No.: | 17537-31-4 |
|---|---|
| Name: | ACETO-D3-PHENONE |
| Article Data: | 81 |
| Molecular Structure: | |
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| Formula: | C8H5D3O |
| Molecular Weight: | 123.127 |
| Synonyms: | Acetophenone-2,2,2-d3 (7CI,8CI);Aceto-d3-phenone;Acetophenone-a,a,a-d3; |
| EINECS: | 241-659-6 |
| Density: | 1.018 g/cm3 |
| Melting Point: | 19-20 °C(lit.) |
| Boiling Point: | 202 °C at 760 mmHg |
| Flash Point: | 80.9 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36 |
| Safety: | 26 |
| PSA: | 17.07000 |
| LogP: | 1.88920 |
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Specification
The Ethanone-2,2,2-d3, 1-phenyl- is an organic compound with the formula C8H5D3O. The IUPAC name of this chemical is 2,2,2-trideuterio-1-phenylethanone. With the CAS registry number 17537-31-4, it is also named as 1-Phenyl(2H3)ethanone. Besides, it should be stored in a closed cool and dry place.
Physical properties about Ethanone-2,2,2-d3, 1-phenyl- are: (1)ACD/LogP: 1.67; (2)ACD/LogD (pH 5.5): 1.66; (3)ACD/LogD (pH 7.4): 1.66; (4)ACD/BCF (pH 5.5): 10.85; (5)ACD/BCF (pH 7.4): 10.85; (6)ACD/KOC (pH 5.5): 191.75; (7)ACD/KOC (pH 7.4): 191.75; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 17.07 Å2; (11)Index of Refraction: 1.511; (12)Molar Refractivity: 36.28 cm3; (13)Molar Volume: 120.9 cm3; (14)Polarizability: 14.38×10-24cm3; (15)Surface Tension: 34.1 dyne/cm; (16)Density: 1.018 g/cm3; (17)Flash Point: 80.9 °C; (18)Enthalpy of Vaporization: 43.82 kJ/mol; (19)Boiling Point: 202 °C at 760 mmHg; (20)Vapour Pressure: 0.299 mmHg at 25°C.
Preparation of Ethanone-2,2,2-d3, 1-phenyl-: this chemical can be prepared by 1-phenyl-ethanone. This reaction will need reagents NaOH, deuterium oxide and solvent dioxane. The reaction time is 24 hours at ambient temperature.
Uses of Ethanone-2,2,2-d3, 1-phenyl-: it can be used to produce pentadeuterioethyl-benzene. It will need reagents lithium tetradeuterioalanate, thionyl chloride.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. Besides, this chemical is irritating to eyes. 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(c1ccccc1)C([2H])([2H])[2H]
(2)InChI: InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i1D3
(3)InChIKey: KWOLFJPFCHCOCG-FIBGUPNXEQ
(4)Std. InChI: InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i1D3
(5)Std. InChIKey: KWOLFJPFCHCOCG-FIBGUPNXSA-N