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| CAS No.: | 4165-62-2 |
|---|---|
| Name: | PHENOL-2,3,4,5,6-D5 |
| Article Data: | 25 |
| Molecular Structure: | |
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|
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| Formula: | C6HD5O |
| Molecular Weight: | 99.0733 |
| Synonyms: | Phen-d5-ol(7CI,8CI,9CI);Pentadeuteriophenol; |
| EINECS: | 604-604-1 |
| Density: | 1.128g/cm3 |
| Melting Point: | 40-42 °C(lit.) |
| Boiling Point: | 181.8 °C at 760 mmHg |
| Flash Point: | 72.5 °C |
| Appearance: | solid |
| Hazard Symbols: |
 T；  C
|
| Risk Codes: | 23/24/25-34-48/20/21/22-68 |
| Safety: | 24/25-26-28-36/37/39-45 |
| PSA: | 20.23000 |
| LogP: | 1.39220 |
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Specification
The Phen-2,3,4,5,6-d5-ol, with CAS registry number 4165-62-2, belongs to the following product categories: (1)Alphabetical Listings; (2)P; (3)Stable Isotopes. It has the systematic name of 2,3,4,5,6-pentadeuteriophenol. And the chemical formula of this chemical is C6HD5O.
Physical properties of Phen-2,3,4,5,6-d5-ol: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.48; (4)ACD/LogD (pH 7.4): 1.48; (5)#H bond acceptors: 1; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 20.23 Å2; (9)Index of Refraction: 1.553; (10)Molar Refractivity: 28.13 cm3; (11)Molar Volume: 87.8 cm3; (12)Polarizability: 11.15×10-24cm3; (13)Surface Tension: 40.9 dyne/cm; (14)Density: 1.128 g/cm3; (15)Flash Point: 72.5 °C; (16)Enthalpy of Vaporization: 43.52 kJ/mol; (17)Boiling Point: 181.8 °C at 760 mmHg; (18)Vapour Pressure: 0.614 mmHg at 25°C.
Preparation: this chemical can be prepared by pentachlorophenol. This reaction will need reagents D2O, BaO. The reaction time is 2 hour(s) with reaction temperature of 60 ℃. The yield is about 85%.
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When you are using this chemical, please be cautious about it as the following:
The Phen-2,3,4,5,6-d5-ol is harmful by inhalation, in contact with skin and if swallowed. And this chemical is toxic by inhalation, in contact with skin and if swallowed. It also has possible risk of irreversible effects. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
You can still convert the following datas into molecular structure:
(1)SMILES: [2H]c1c([2H])c([2H])c([2H])c(O)c1[2H]
(2)InChI: InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/i1D,2D,3D,4D,5D
(3)InChIKey: ISWSIDIOOBJBQZ-RALIUCGREF
(4)Std. InChI: InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/i1D,2D,3D,4D,5D
(5)Std. InChIKey: ISWSIDIOOBJBQZ-RALIUCGRSA-N