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| CAS No.: | 202-03-9 |
|---|---|
| Name: | Aceanthrylene |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C16H10 |
| Molecular Weight: | 202.255 |
| Synonyms: | 1,9-Ethenoanthracene; |
| Density: | 1.246 g/cm3 |
| Melting Point: | 95-96 °C |
| Boiling Point: | 405.7 °C at 760 mmHg |
| Flash Point: | 188.6 °C |
| PSA: | 0.00000 |
| LogP: | 4.47680 |
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Specification
The CAS register number of Aceanthrylene is 202-03-9. It also can be called as 1,9-Ethenoanthracene and the IUPAC name about this chemical is aceanthrylene. The molecular formula about this chemical is C16H10 and the molecular weight is 202.250600 g/mol. Classification Code about this chemical is Mutation data.
Physical properties about Aceanthrylene are: (1)ACD/LogP: 5.50; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.5; (4)ACD/LogD (pH 7.4): 5.5; (5)ACD/BCF (pH 5.5): 8848.88; (6)ACD/BCF (pH 7.4): 8848.88; (7)ACD/KOC (pH 5.5): 23268.73; (8)ACD/KOC (pH 7.4): 23268.73; (9)Index of Refraction: 1.795; (10)Molar Refractivity: 69.1 cm3; (11)Molar Volume: 162.3 cm3; (12)Polarizability: 27.39x10-24cm3; (13)Surface Tension: 60.4 dyne/cm; (14)Enthalpy of Vaporization: 63.18 kJ/mol; (15)Boiling Point: 405.7 °C at 760 mmHg; (16)Vapour Pressure: 2.01E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by 9-Ethynylanthracene. The reaction pressure is 0.01 with reaction temperature of 900 ℃. The yield is about 76%.
Uses of Aceanthrylene: it can be used to produce 2,6-dihydroaceanthrylene at temperature of -78 ℃. This reaction is will need reagent sodium, ammonia and solvent tetrahydrofuran with reaction time of 30 min. The yield is about 37%.
You can still convert the following datas into molecular structure:
(1)SMILES: c34cc1cccc2\C=C/c(c12)c3cccc4
(2)InChI: InChI=1/C16H10/c1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-15(14)16(11)13/h1-10H
(3)InChIKey: JDPAVWAQGBGGHD-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C16H10/c1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-15(14)16(11)13/h1-10H
(5)Std. InChIKey: JDPAVWAQGBGGHD-UHFFFAOYSA-N