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| CAS No.: | 28077-64-7 |
|---|---|
| Name: | ACETOPHENONE-2',3',4',5',6'-D5 |
| Article Data: | 37 |
| Molecular Structure: | |
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| Formula: | C8H3D5O |
| Molecular Weight: | 125.111 |
| Synonyms: | Acetophenone-2',3',4',5',6'-d5(6CI,7CI,8CI);2,3,4,5,6-Pentadeuterioacetophenone;Acetophenone-(phenyl)-d5; |
| Density: | 1.035 g/cm3 |
| Melting Point: | 19-20 °C (lit.) |
| Boiling Point: | 201.999 °C at 760 mmHg |
| Flash Point: | 80.943 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36 |
| Safety: | 26 |
| PSA: | 17.07000 |
| LogP: | 1.88920 |
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- Total:12 Page 1 of 1 1
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Specification
The Ethanone, 1-(phenyl-d5)-, with the CAS registry number 28077-64-7, is also known as Acetophenone-(phenyl)-d5. This chemical's molecular formula is C8H3D5O and molecular weight is 125.18. What's more, its systematic name is 1-(2H5)Phenylethanone. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, this chemical can be used as a reagent used in the production of fragrances and resin polymers.
Physical properties about Ethanone, 1-(phenyl-d5)- are: (1)ACD/LogP: 1.67; (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): 11; (6)ACD/BCF (pH 7.4): 11; (7)ACD/KOC (pH 5.5): 192; (8)ACD/KOC (pH 7.4): 192; (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: 1.512; (14)Molar Refractivity: 36.281 cm3; (15)Molar Volume: 120.964 cm3; (16)Polarizability: 14.383×10-24 cm3; (17)Surface Tension: 34.169 dyne/cm; (18)Density: 1.035 g/cm3; (19)Flash Point: 80.943 °C; (20)Enthalpy of Vaporization: 43.821 kJ/mol; (21)Boiling Point: 201.999 °C at 760 mmHg; (22)Vapour Pressure: 0.299 mmHg at 25 °C.
Preparation of Ethanone, 1-(phenyl-d5)-: this chemical is prepared by reaction of Hexadeuterio-benzene with Acetyl chloride. The reaction needs reagent AlCl3 and solvent CS2. The reaction time is 24 hours with reaction temperature of 20 °C. The yield is about 81 %.
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Uses of Ethanone, 1-(phenyl-d5)-: it is used to produce other chemicals. For example, it is used to produce Pentadeuterophenacylbromide. This reaction needs reagents Br2 and AlCl3. Meanwhile, it needs solvent Diethyl ether. The reaction time is 140 minutes with reaction temperature of 0 °C. The yield is about 82 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And it is harmful if swallowed. In addition, this chemical may cause damage to health.
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
(2) InChI: InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i2D,3D,4D,5D,6D
(3) InChIKey: KWOLFJPFCHCOCG-VIQYUKPQEB