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81-59-4

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Basic Information
CAS No.: 81-59-4
Name: 2,3-dihydro-1,4,5,8-tetrahydroxyanthraquinone
Molecular Structure:
Molecular Structure of 81-59-4 (2,3-dihydro-1,4,5,8-tetrahydroxyanthraquinone)
Formula: C14H10O6
Molecular Weight: 274.23
Synonyms: 1,4,5,8-Tetrahydroxy-2,3-dihydro-9,10-anthracenedione;5,8-Dihydroxyleucoquinizarin;NSC 23122;
EINECS: 201-364-5
Density: 1.798 g/cm3
Melting Point: 230-235 oC (dec.), >290 oC (dec.)
Boiling Point: 543.837 °C at 760 mmHg
Flash Point: 296.768 °C
Appearance: Bronze leaflet crystal or needle crystal (AcOH)
PSA: 115.06000
LogP: 1.89480
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Specification

The 9,10-Anthracenedione,2,3-dihydro-1,4,5,8-tetrahydroxy-, with the CAS registry number 81-59-4, is also known as 1,4,5,8-Tetrahydroxy-2,3-dihydroanthracene-9,10-dione. Its EINECS registry number is 201-364-5. This chemical's molecular formula is C14H10O6 and molecular weight is 274.2256. What's more, its IUPAC name is called 5,8,9,10-Tetrahydroxy-2,3-dihydroanthracene-1,4-dione.

Physical properties about 9,10-Anthracenedione,2,3-dihydro-1,4,5,8-tetrahydroxy- are: (1)ACD/LogP: 3.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 12; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 115.06 Å2; (12)Index of Refraction: 1.796; (13)Molar Refractivity: 64.972 cm3; (14)Molar Volume: 152.524 cm3; (15)Surface Tension: 114.099 dyne/cm; (16)Density: 1.798 g/cm3; (17)Flash Point: 296.768 °C; (18)Enthalpy of Vaporization: 86.54 kJ/mol; (19)Boiling Point: 543.837 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Oc3ccc(O)c2C(=O)\C1=C(/O)CCC(\O)=C1C(=O)c23
(2) InChI: InChI=1/C14H10O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-2,15-18H,3-4H2
(3) InChIKey: YEQJLOBHABHMCV-UHFFFAOYAK