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| CAS No.: | 1719-03-5 |
|---|---|
| Name: | CHRYSENE-D12 |
| Molecular Structure: | |
|
|
|
| Formula: | C18D12 |
| Molecular Weight: | 240.198 |
| Synonyms: | Dodecadeuteriochrysene;Perdeuteriochrysene; |
| Density: | 1.253 g/cm3 |
| Melting Point: | 252-254 °C(lit.) |
| Boiling Point: | 448 °C at 760 mmHg |
| Flash Point: | 209.1 °C |
| Appearance: | white flaky solid |
| Hazard Symbols: |
 T, N
|
| Risk Codes: | 45-50/53-68 |
| Safety: | 53-45-60-61 |
| Transport Information: | UN 3077 |
| PSA: | 0.00000 |
| LogP: | 5.14620 |
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Specification
This chemical is called Chrysene-d12, and its systematic name is (2H12)chrysene. With the molecular formula of C18D12, its molecular weight is 240.36. The CAS registry number of this chemical is 1719-03-5. Additionally, its product categories are Alphabetical Listings; Stable Isotopes; Alpha Sort; C; CAlphabetic; PAHs; Volatiles/ Semivolatiles.
Other characteristics of the Chrysene-d12 can be summarised as followings: (1)ACD/LogP: 5.91; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.91; (4)ACD/LogD (pH 7.4): 5.91; (5)ACD/BCF (pH 5.5): 18276.25; (6)ACD/BCF (pH 7.4): 18276.25; (7)ACD/KOC (pH 5.5): 39106.2; (8)ACD/KOC (pH 7.4): 39106.2; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.771; (13)Molar Refractivity: 79.78 cm3; (14)Molar Volume: 191.7 cm3; (15)Polarizability: 31.62×10-24cm3; (16)Surface Tension: 53.5 dyne/cm; (17)Density: 1.253 g/cm3; (18)Flash Point: 209.1 °C; (19)Enthalpy of Vaporization: 67.93 kJ/mol; (20)Boiling Point: 448 °C at 760 mmHg; (21)Vapour Pressure: 8.5E-08 mmHg at 25°C.
Production method of this chemical: The Chrysene-d12 could be obtained by the reactant of chrysene. This reaction needs the reagent of DCl-D2O (2percent w/v). The yield is 89 %. In addition, this reaction should be taken for 50 hours at the temperature of 250 °C.
When you are using this chemical, please be cautious about it as the following: This chemcial is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. It may cause cancer. Avoid exposure - obtain special instructions before use and avoid releasing to the environment. Refer to special instructions / safety data sheets. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.). This material and its container must be disposed of as hazardous waste.
You can still convert the following datas into molecular structure:
1.SMILES: [2H]c4c3c(c([2H])c([2H])c2c1c([2H])c([2H])c([2H])c([2H])c1c([2H])c([2H])c23)c([2H])c([2H])c4[2H]
2.InChI: InChI=1/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
3.InChIKey: WDECIBYCCFPHNR-AQZSQYOVEO