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| CAS No.: | 491-60-1 |
|---|---|
| Name: | emodin anthrone |
| Molecular Structure: | |
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| Formula: | C15H12O4 |
| Molecular Weight: | 256.258 |
| Synonyms: | Anthrone,1,3,8-trihydroxy-6-methyl- (6CI,7CI,8CI);Emodin anthrone;Emodin-9-anthrone;Frangula emodin anthrone; |
| Density: | 1.471 g/cm3 |
| Melting Point: | 254-258 °C (decomp) |
| Boiling Point: | 556.2 °C at 760 mmHg |
| Flash Point: | 304.2 °C |
| PSA: | 77.76000 |
| LogP: | 2.24700 |
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Specification
The Emodin anthrone is an organic compound with the formula C15H12O4. The IUPAC name of this chemical is 1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one. With the CAS registry number 491-60-1, it is also named as 1,3,8-Trihydroxy-6-methylanthrone.
Physical properties about Emodin anthrone are: (1)ACD/LogP: 4.32; (2)ACD/LogD (pH 5.5): 4.31; (3)ACD/LogD (pH 7.4): 3.68; (4)ACD/BCF (pH 5.5): 1093.56; (5)ACD/BCF (pH 7.4): 257.51; (6)ACD/KOC (pH 5.5): 5163.89; (7)ACD/KOC (pH 7.4): 1215.99; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 44.76 Å2; (12)Index of Refraction: 1.723; (13)Molar Refractivity: 69 cm3; (14)Molar Volume: 174.1 cm3; (15)Polarizability: 27.35×10-24cm3; (16)Surface Tension: 75.6 dyne/cm; (17)Density: 1.471 g/cm3; (18)Flash Point: 304.2 °C; (19)Enthalpy of Vaporization: 86.89 kJ/mol; (20)Boiling Point: 556.2 °C at 760 mmHg; (21)Vapour Pressure: 5.6E-13 mmHg at 25°C.
Preparation: this chemical can be prepared by 1,3,8-trihydroxy-6-methyl-anthraquinone. This reaction will need reagent SnCl2*2H2O, conc. HCl and solvent acetic acid. The reaction time is 5 hours by heating. The yield is about 88%.
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Uses of Emodin anthrone: it can be used to produce Frangula-emodin-dianthron by heating. It will need reagent 1percent FeCl3*6H2O in ethanol and solvent ethanol with reaction time of 4 hours. The yield is about 94%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1c(O)cc(cc1Cc3c2c(O)cc(O)c3)C
(2)InChI: InChI=1/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3
(3)InChIKey: LAJSXCAVRQXZIO-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3
(5)Std. InChIKey: LAJSXCAVRQXZIO-UHFFFAOYSA-N