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| CAS No.: | 2237-14-1 |
|---|---|
| Name: | 1,4-BENZOQUINONE-D4 |
| Article Data: | 5 |
| Molecular Structure: | |
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|
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| Formula: | C6D4O2 |
| Molecular Weight: | 112.065 |
| Synonyms: | p-Benzoquinone-2,3,5,6-d4(8CI);p-Benzoquinone-d4(7CI);1,4-Benzoquinone-d4;Benzoquinone-d4;Perdeutero-p-benzoquinone;2,3,5,6-Tetradeuterio-1,4-benzoquinone; |
| Density: | 1.303 g/cm3 |
| Melting Point: | 113-115 °C(lit.) |
| Boiling Point: | 174 °C at 760 mmHg |
| Flash Point: | 59.3 °C |
| Hazard Symbols: |
 T
|
| Risk Codes: | 23/24/25 |
| Safety: | 26-36/37/39-45 |
| PSA: | 34.14000 |
| LogP: | 0.25060 |
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Specification
The 2,5-Cyclohexadiene-1,4-dione-2,3,5,6-d4, with the CAS registry number 2237-14-1, is also known as Perdeutero-p-benzoquinone. This chemical's molecular formula is C6D4O2 and molecular weight is 112.12. What's more, its systematic name is 2,3,5,6-tetradeuterio-1,4-benzoquinone. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. What's more, it should be protected from strong oxidants.
Physical properties of 2,5-Cyclohexadiene-1,4-dione-2,3,5,6-d4 are: (1)ACD/LogP: 0.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.27; (4)ACD/LogD (pH 7.4): 0.27; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 34.14 Å2; (9)Index of Refraction: 1.543; (10)Molar Refractivity: 27.13 cm3; (11)Molar Volume: 86 cm3; (12)Polarizability: 10.75×10-24cm3; (13)Surface Tension: 47.8 dyne/cm; (14)Density: 1.303 g/cm3; (15)Flash Point: 59.3 °C; (16)Enthalpy of Vaporization: 41.04 kJ/mol; (17)Boiling Point: 174 °C at 760 mmHg; (18)Vapour Pressure: 1.23 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is toxic by inhalation, in contact with skin and if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C=1C(=O)C(\[2H])=C(\[2H])C(=O)C=1[2H]
(2)InChI: InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H/i1D,2D,3D,4D
(3)InChIKey: AZQWKYJCGOJGHM-RHQRLBAQSA-N