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| CAS No.: | 17537-32-5 |
|---|---|
| Name: | 1-PHENYLETHAN-2,2,2-D3-OL |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C8H7D3O |
| Molecular Weight: | 125.143 |
| Synonyms: | 2,2,2-Trideuterio-1-phenylethanol;1-Phenylethan-2,2,2-d3-ol; |
| Density: | 1.038 g/cm3 |
| Melting Point: | 19-20 °C (lit.) |
| Boiling Point: | 206.9 °C at 760 mmHg |
| Flash Point: | 91.2 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-28-36/37/39-45 |
| PSA: | 20.23000 |
| LogP: | 1.73990 |
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Specification
The Benzenemethanol, α-(methyl-d3)-, with the CAS registry number 17537-32-5, is also known as 1-Phenylethan-2, 2, 2-d3-ol. This chemical's molecular formula is C8H7D3O and molecular weight is 125.18. What's more, its systematic name is 2, 2, 2-Trideuterio-1-phenyl-ethanol. In addition, it must be stored in airtight containers and placed in a dry, cool place.
Physical properties about Benzenemethanol, α-(methyl-d3)- are: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.38; (4)ACD/LogD (pH 7.4): 1.38; (5)#H bond acceptors: 1; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 20.23 Å2; (9)Index of Refraction: 1.531; (10)Molar Refractivity: 37.33 cm3; (11)Molar Volume: 120.5 cm3; (12)Polarizability: 14.8×10-24 cm3; (13)Surface Tension: 38 dyne/cm; (14)Density: 1.038 g/cm3; (15)Flash Point: 91.2 °C; (16)Enthalpy of Vaporization: 46.85 kJ/mol; (17)Boiling Point: 206.9 °C at 760 mmHg.
Preparation of Benzenemethanol, α-(methyl-d3)-: this chemical is prepared by 2, 2, 2-Trideuterio-1-phenyl-ethanone at ambient temperature. The reaction needs reagent LiAlH4 and solvent Diethyl Ether. The yield is about 99 %.
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Uses of Benzenemethanol, α-(methyl-d3)-: it is used to produce other chemicals. For example, it is used to produce (2, 2-Dideuterio-vinyl)-benzene. The reaction needs reagent KHSO4. The reaction temperature is from 215 to 220 °C and the yield is about 50 %.
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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, respiratory system and skin. In addition, this chemical may cause damage to health. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is harmful by inhalation, in contact with skin and if swallowed. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1) SMILES: OC(c1ccccc1)C([2H])([2H])[2H]
(2) InChI: InChI=1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/i1D3
(3) InChIKey: WAPNOHKVXSQRPX-FIBGUPNXEC