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Basic Information
CAS No.: 577-26-4
Name: 5,6,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Molecular Structure:
Molecular Structure of 577-26-4 (5,6,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one)
Formula: C15H10O7
Molecular Weight: 302.24
Synonyms: 4H-1-Benzopyran-4-one, 5,6,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-;
Density: 1.763 g/cm3
Boiling Point: 714.6 °C at 760 mmHg
Flash Point: 275.3 °C
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Specification

The 5,6,7,8,4'-Pentahydroxyflavone, with the CAS registry number 577-26-4, is also known as 4H-1-Benzopyran-4-one, 5,6,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-. This chemical's molecular formula is C15H10O7 and molecular weight is 302.2357. Its IUPAC name is called 5,6,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one.

Physical properties of 5,6,7,8,4'-Pentahydroxyflavone: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.58; (4)ACD/LogD (pH 7.4): 0.51; (5)ACD/BCF (pH 5.5): 9.13; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 163.76; (8)ACD/KOC (pH 7.4): 13.91; (9)#H bond acceptors: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.804; (13)Molar Refractivity: 73.61 cm3; (14)Molar Volume: 171.4 cm3; (15)Surface Tension: 107.4 dyne/cm; (16)Density: 1.763 g/cm3; (17)Flash Point: 275.3 °C; (18)Enthalpy of Vaporization: 108.18 kJ/mol; (19)Boiling Point: 714.6 °C at 760 mmHg; (20)Vapour Pressure: 4.22E-21 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)O)O)O)O
(2)InChI: InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H
(3)InChIKey: SPZXXUUDYMHBSG-UHFFFAOYSA-N