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CAS No.: | 3613-42-1 |
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Name: | 9,10-dibenzylanthracene |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C28H22 |
Molecular Weight: | 358.483 |
Synonyms: | Anthracene, 9,10-dibenzyl- (6CI,7CI,8CI);9,10-Dibenzylanthracene; |
EINECS: | 222-785-0 |
Density: | 1.132 g/cm3 |
Melting Point: | 246.5°C |
Boiling Point: | 550.2 °C at 760 mmHg |
Flash Point: | 285 °C |
PSA: | 0.00000 |
LogP: | 7.17460 |
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The Anthracene, 9,10-bis(phenylmethyl)- is an organic compound with the formula C28H22. With the CAS registry number 3613-42-1, the IUPAC name of this chemical is 9,10-dibenzylanthracene.
Physical properties about Anthracene, 9,10-bis(phenylmethyl)- are: (1)ACD/LogP: 8.66; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.66; (4)ACD/LogD (pH 7.4): 8.66; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1220405; (8)ACD/KOC (pH 7.4): 1220405; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.687; (11)Molar Refractivity: 120.56 cm3; (12)Molar Volume: 316.4 cm3; (13)Polarizability: 47.79×10-24cm3; (14)Surface Tension: 48.9 dyne/cm; (15)Density: 1.132 g/cm3; (16)Flash Point: 285 °C; (17)Enthalpy of Vaporization: 79.92 kJ/mol; (18)Boiling Point: 550.2 °C at 760 mmHg; (19)Vapour Pressure: 1.36E-11 mmHg at 25°C.
Preparation: this chemical can be prepared by methylbenzene and 9-nitro-anthracene. This reaction will need reagent t-butyl peroxyoxalate. The reaction time is 4 hours with reaction temperature of 70 °C. The yield is about 60%.
You can still convert the following datas into molecular structure:
(1)SMILES: c23c(c1ccccc1c(c2cccc3)Cc4ccccc4)Cc5ccccc5
(2)InChI: InChI=1/C28H22/c1-3-11-21(12-4-1)19-27-23-15-7-9-17-25(23)28(20-22-13-5-2-6-14-22)26-18-10-8-16-24(26)27/h1-18H,19-20H2
(3)InChIKey: FMVRRCDBALUUBI-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C28H22/c1-3-11-21(12-4-1)19-27-23-15-7-9-17-25(23)28(20-22-13-5-2-6-14-22)26-18-10-8-16-24(26)27/h1-18H,19-20H2
(5)Std. InChIKey: FMVRRCDBALUUBI-UHFFFAOYSA-N