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| CAS No.: | 67979-25-3 |
|---|---|
| Name: | Aurantio-obtusin |
| Molecular Structure: | |
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| Formula: | C17H14O7 |
| Molecular Weight: | 330.294 |
| Synonyms: | 9,10-Anthracenedione,1,3,7-trihydroxy-2,8- dimethoxy-6-methyl-;9,10-Anthracenedione, 1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-;2,6,8-trihydroxy-1,7-dimethoxy-3-methyl-anthracene-9,10-dione;Aurantioobtusin; |
| Density: | 1.51 g/cm3 |
| Melting Point: | 265-266 °C |
| Boiling Point: | 594.6 °C at 760 mmHg |
| Flash Point: | 222.4 °C |
| Safety: | 24/25 |
| PSA: | 113.29000 |
| LogP: | 1.90440 |
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Specification
The Aurantio-obtusin, with the cas registry number 67979-25-3, is also known as 9,10-Anthracenedione, 1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-. This chemical's molecular formula is C17H14O7 and formula weight is 330.291. What's more, both its IUPAC name and systematic name are the same which is called 1,3,7-Trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione.
Physical properties about this chemical are: (1)ACD/LogP: 3.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.71; (4)ACD/LogD (pH 7.4): 1.94; (5)ACD/BCF (pH 5.5): 365.03; (6)ACD/BCF (pH 7.4): 6.19; (7)ACD/KOC (pH 5.5): 2215.74; (8)ACD/KOC (pH 7.4): 37.58; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 80.29 Å2; (13)Index of Refraction: 1.678; (14)Molar Refractivity: 82.49 cm3; (15)Molar Volume: 218.6 cm3; (16)Surface Tension: 71.6 dyne/cm; (17)Density: 1.51 g/cm3; (18)Flash Point: 222.4 °C; (19)Enthalpy of Vaporization: 91.9 kJ/mol; (20)Boiling Point: 594.6 °C at 760 mmHg; (21)Vapour Pressure: 9.8E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)OC)O)OC)O
(2)InChI: InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3
(3)InChIKey: RNXZPKOEJUFJON-UHFFFAOYSA-N