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6732-85-0

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Basic Information
CAS No.: 6732-85-0
Name: 1,3,5-Trihydroxyxanthone
Article Data: 12
Molecular Structure:
Molecular Structure of 6732-85-0 (1,3,5-Trihydroxyxanthone)
Formula: C13H8O5
Molecular Weight: 244.204
Synonyms: Xanthen-9-one,1,3,5-trihydroxy- (6CI,7CI,8CI);1,3,5-Trihydroxy-9H-xanthen-9-one;1,3,5-Trihydroxyxanthone;1,3,5-Trihydroxyxanthen-9-one;
Density: 1.64 g/cm3
Boiling Point: 525.8 °C at 760 mmHg
Flash Point: 211.6 °C
PSA: 90.90000
LogP: 2.06300
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Specification

The 9H-Xanthen-9-one,1,3,5-trihydroxy-, with the CAS registry number 6732-85-0, is also known as 1,3,5-Trihydroxyxanthen-9-one. This chemical's molecular formula is C13H8O5 and molecular weight is 244.20. What's more, its systematic name is 1,3,5-Trihydroxy-9H-xanthen-9-one.

Physical properties of 9H-Xanthen-9-one,1,3,5-trihydroxy- are: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.13; (4)ACD/LogD (pH 7.4): 0.23; (5)ACD/BCF (pH 5.5): 4.22; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 95.54; (8)ACD/KOC (pH 7.4): 11.93; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.758; (14)Molar Refractivity: 61.17 cm3; (15)Molar Volume: 148.9 cm3; (16)Polarizability: 24.25×10-24 cm3; (17)Surface Tension: 87.6 dyne/cm; (18)Density: 1.64 g/cm3; (19)Flash Point: 211.6 °C; (20)Enthalpy of Vaporization: 83.01 kJ/mol; (21)Boiling Point: 525.8 °C at 760 mmHg; (22)Vapour Pressure: 1.13E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O
(2)InChI: InChI=1S/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,14-16H
(3)InChIKey: XESIWQIMUSNPRO-UHFFFAOYSA-N