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| CAS No.: | 529-61-3 |
|---|---|
| Name: | 3,6-DIHYDROXYXANTHONE |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C13H8O4 |
| Molecular Weight: | 228.204 |
| Synonyms: | 1,7-Dihydroxyxanthone;Xanthone, 1,7-dihydroxy-; |
| Density: | 1.516 g/cm3 |
| Boiling Point: | 472.6 °C at 760 mmHg |
| Flash Point: | 191.1 °C |
| PSA: | 70.67000 |
| LogP: | 2.35740 |
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- Total:29 Page 1 of 1 1
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Specification
The 9H-Xanthen-9-one,1,7-dihydroxy-, with the CAS registry number 529-61-3, is also known as 1,7-Dihydroxyxanthone and Xanthone, 1,7-dihydroxy-. This chemical's molecular formula is C13H8O4 and molecular weight is 228.2002. What's more, its systematic name is called 1,7-Dihydroxy-9H-xanthen-9-one.
Physical properties about 9H-Xanthen-9-one,1,7-dihydroxy- are: (1)ACD/LogP: 1.92; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.91; (4)ACD/LogD (pH 7.4): 1.53; (5)ACD/BCF (pH 5.5): 16.68; (6)ACD/BCF (pH 7.4): 6.93; (7)ACD/KOC (pH 5.5): 259.54; (8)ACD/KOC (pH 7.4): 107.91; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.717; (14)Molar Refractivity: 59.29 cm3; (15)Molar Volume: 150.4 cm3; (16)Surface Tension: 73.3 dyne/cm; (17)Density: 1.516 g/cm3; (18)Flash Point: 191.1 °C; (19)Enthalpy of Vaporization: 76.37 kJ/mol; (20)Boiling Point: 472.6 °C at 760 mmHg; (21)Vapour Pressure: 1.48E-09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1c3c(Oc2c1c(O)ccc2)ccc(O)c3
(2) InChI: InChI=1/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H
(3) InChIKey: KDXFPEKLLFWHMN-UHFFFAOYAE