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| CAS No.: | 7329-50-2 |
|---|---|
| Name: | PHENOL-2,4,6-D3,OD |
| Article Data: | 9 |
| Molecular Structure: | |
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|
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| Formula: | C6H3D3O |
| Molecular Weight: | 97.0892 |
| Synonyms: | Phenol-2,4,6-d3;phenol-2,4,6-d3; |
| Density: | 1.105 g/cm3 |
| Melting Point: | 40-42 °C(lit.) |
| Boiling Point: | 181.8 °C at 760 mmHg |
| Flash Point: | 72.5 °C |
| Hazard Symbols: |
 T;  C
|
| Risk Codes: | 23/24/25-34-48/20/21/22-68 |
| Safety: | 24/25-26-28-36/37/39-45 |
| Transport Information: | UN 1671 6.1/PG 2 |
| PSA: | 20.23000 |
| LogP: | 1.39220 |
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Specification
The Phen-2,4,6-d3-ol, with the CAS registry number 7329-50-2, has the systematic name of 2,4,6-trideuteriophenol. It belongs to the following product categories: Alphabetical Listings; P; Stable Isotopes. And the molecular formula of the chemical is C6H3D3O.
The characteristics of Phen-2,4,6-d3-ol are as followings: (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: 1.105 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.
You should be cautious while dealing with this chemical. It is toxic by inhalation, in contact with skin and if swallowed. And there's possible risk of irreversible effects. What's more, it may cause burns. Therefore, you had better take the following instructions: Avoid contact with skin and eyes; Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting 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 label where possible); After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [2H]c1cc([2H])c(O)c([2H])c1
(2)InChI: InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/i1D,4D,5D
(3)InChIKey: ISWSIDIOOBJBQZ-NHPOFCFZEI