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| CAS No.: | 855-96-9 |
|---|---|
| Name: | 3',5-DIHYDROXY-4',6,7-TRIMETHOXYFLAVONE |
| Molecular Structure: | |
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| Formula: | C18H16O7 |
| Molecular Weight: | 344.321 |
| Synonyms: | 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one;3',5-dihydroxy-4',6,7-trimethoxy flavone;5,3'-Dihydroxy-6,7,4'-trimethoxyflavone;Flavone, 3',5-dihydroxy-4',6,7-trimethoxy- (8CI); |
| EINECS: | -0 |
| Density: | 1.387 g/cm3 |
| Melting Point: | 194-196°C |
| Boiling Point: | 587 °C at 760 mmHg |
| Flash Point: | 216 °C |
| Solubility: | Insoluble in water. Soluble in chloroform and methanol. |
| Hazard Symbols: | T |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 98.36000 |
| LogP: | 2.89700 |
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Specification
The 4H-1-Benzopyran-4-one,5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-, with the CAS registry number 855-96-9, is also known as 3',5-dihydroxy-4',6,7-trimethoxy flavone. It belongs to the product category of Penta-substituted Flavones. This chemical's molecular formula is C18H16O7 and molecular weight is 344.32. What's more, its IUPAC name is 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one.
Physical properties of 4H-1-Benzopyran-4-one,5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy- are: (1)ACD/LogP: 2.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.9; (4)ACD/LogD (pH 7.4): 1.84; (5)ACD/BCF (pH 5.5): 91.28; (6)ACD/BCF (pH 7.4): 7.98; (7)ACD/KOC (pH 5.5): 845.49; (8)ACD/KOC (pH 7.4): 73.89; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 72.45 Å2; (13)Index of Refraction: 1.627; (14)Molar Refractivity: 88 cm3; (15)Molar Volume: 248.1 cm3; (16)Polarizability: 34.88×10-24cm3; (17)Surface Tension: 57 dyne/cm; (18)Density: 1.387 g/cm3; (19)Flash Point: 216 °C; (20)Enthalpy of Vaporization: 90.9 kJ/mol; (21)Boiling Point: 587 °C at 760 mmHg; (22)Vapour Pressure: 2.24E-14 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1c3c(O)c(OC)c(OC)cc3O/C(=C/1)c2ccc(OC)c(O)c2
(2)Std. InChI: InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
(3)Std. InChIKey: KLAOKWJLUQKWIF-UHFFFAOYSA-N