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| CAS No.: | 7460-43-7 |
|---|---|
| Name: | Rubiadin 1-methyl ether |
| Molecular Structure: | |
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| Formula: | C16H12O4 |
| Molecular Weight: | 268.269 |
| Synonyms: | 3-Hydroxy-1-methoxy-2-methyl-anthracene-9,10-dione;9,10-Anthracenedione, 3-hydroxy-1-methoxy-2-methyl-; |
| Density: | 1.356 g/cm3 |
| Melting Point: | 291 °C |
| Boiling Point: | 502.2 °C at 760 mmHg |
| Flash Point: | 193 °C |
| PSA: | 63.60000 |
| LogP: | 2.48460 |
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Specification
The Rubiadin 1-methyl ether, with the CAS registry number 7460-43-7, is also known as 9,10-Anthracenedione, 3-hydroxy-1-methoxy-2-methyl-. This chemical's molecular formula is C16H12O4 and molecular weight is 268.267. Its IUPAC name and systematic name are the same which is called 3-hydroxy-1-methoxy-2-methylanthracene-9,10-dione.
Physical properties about this chemical are: (1)ACD/LogP: 3.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.91; (4)ACD/LogD (pH 7.4): 3.62; (5)ACD/BCF (pH 5.5): 554.28; (6)ACD/BCF (pH 7.4): 281.45; (7)ACD/KOC (pH 5.5): 3191.75; (8)ACD/KOC (pH 7.4): 1620.67; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.649; (13)Molar Refractivity: 72.05 cm3; (14)Molar Volume: 197.7 cm3; (15)Surface Tension: 58.4 dyne/cm; (16)Density: 1.356 g/cm3; (17)Flash Point: 193 °C; (18)Enthalpy of Vaporization: 80.03 kJ/mol; (19)Boiling Point: 502.2 °C at 760 mmHg; (20)Vapour Pressure: 1.05E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C=C2C(=C1OC)C(=O)C3=CC=CC=C3C2=O)O
(2)InChI: InChI=1S/C16H12O4/c1-8-12(17)7-11-13(16(8)20-2)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3
(3)InChIKey: NTBUBTCXACOEEC-UHFFFAOYSA-N