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| CAS No.: | 1718-52-1 |
|---|---|
| Name: | PYRENE-D10 |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C16D10 |
| Molecular Weight: | 212.176 |
| Synonyms: | Pyrene-d10(7CI,8CI,9CI);Perdeuteriopyrene;[10-2H]Pyrene;[2H10]Pyrene; |
| Density: | 1.31 g/cm3 |
| Melting Point: | 145-148 °C(lit.) |
| Boiling Point: | 404 °C at 760 mmHg |
| Flash Point: | 168.8 °C |
| Appearance: | Yellow to Orange Solid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 0.00000 |
| LogP: | 4.58400 |
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Specification
The Pyrene-1,2,3,4,5,6,7,8,9,10-d10, with CAS registry number 1718-52-1, belongs to the following product categories: (1)Aromatics; (2)Isotope Labeled Compounds; (3)Alphabetical Listings; (4)Stable Isotopes; (5)Alpha Sort; (6)P; (7)P-SAlphabetic; (8)PU - PZ; (9)Volatiles/ Semivolatiles. It has the systematic name of (~2~H_10_)pyrene. This chemical is a kind of yellow to orange solid. And the chemical formula of this chemical is C16D10.
Physical properties of Pyrene-1,2,3,4,5,6,7,8,9,10-d10: (1)ACD/LogP: 5.17; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.17; (4)ACD/LogD (pH 7.4): 5.17; (5)ACD/BCF (pH 5.5): 5010.97; (6)ACD/BCF (pH 7.4): 5010.97; (7)ACD/KOC (pH 5.5): 15488.05; (8)ACD/KOC (pH 7.4): 15488.05; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.851; (14)Molar Refractivity: 72.46 cm3; (15)Molar Volume: 161.9 cm3; (16)Polarizability: 28.72×10-24cm3; (17)Surface Tension: 59.4 dyne/cm; (18)Density: 1.31 g/cm3; (19)Flash Point: 168.8 °C; (20)Enthalpy of Vaporization: 62.99 kJ/mol; (21)Boiling Point: 404 °C at 760 mmHg; (22)Vapour Pressure: 2.28E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by pyrene. This reaction will need reagents NaOD, D2O. The reaction time is 24 hour(s) with reaction temperature of 380 ℃.
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Uses of Pyrene-1,2,3,4,5,6,7,8,9,10-d10: it can be used to produce 1,3,6,8-tetrabromo-2,4,5,7,9,10-hexadeuteriopyrene. This reaction will need reagent Br2 and solvent nitrobenzene. The yield is about 100%.
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When you are using this chemical, please be cautious about it as the following:
The Pyrene-1,2,3,4,5,6,7,8,9,10-d10 irritates to eyes, respiratory system and skin. And this chemical is harmful if swallowed. 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.
You can still convert the following datas into molecular structure:
(1)SMILES: [2H]c4c3c2c(c([2H])c([2H])c1c([2H])c([2H])c([2H])c(c12)c([2H])c3[2H])c([2H])c4[2H]
(2)InChI: InChI=1/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
(3)InChIKey: BBEAQIROQSPTKN-LHNTUAQVEG
(4)Std. InChI: InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
(5)Std. InChIKey: BBEAQIROQSPTKN-LHNTUAQVSA-N