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4044-00-2

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Basic Information
CAS No.: 4044-00-2
Name: 5,7-DIHYDROXYISOFLAVONE
Article Data: 8
Molecular Structure:
Molecular Structure of 4044-00-2 (5,7-DIHYDROXYISOFLAVONE)
Formula: C15H10O4
Molecular Weight: 254.242
Synonyms: Isoflavone,5,7-dihydroxy- (6CI,7CI,8CI);5,7-Dihydroxyisoflavone;Isoflavone, 5,7-dihydroxy-;
Density: 1.443 g/cm3
Boiling Point: 491.9 °C at 760 mmHg
Flash Point: 192.5 °C
PSA: 70.67000
LogP: 2.87120
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Specification

The CAS register number of 4H-1-Benzopyran-4-one,5,7-dihydroxy-3-phenyl- is 4044-00-2. It also can be called as Isoflavone, 5,7-dihydroxy- and the systematic name about this chemical is 5,7-dihydroxy-3-phenyl-4H-chromen-4-one. The molecular formula about this chemical is C15H10O4 and the molecular weight is 254.24. It belongs to the Iso-Flavones.

Physical properties about 4H-1-Benzopyran-4-one,5,7-dihydroxy-3-phenyl- are: (1)ACD/LogP: 3.19; (2)#H bond acceptors: 4; (3)#H bond donors: 2; (4)#Freely Rotating Bonds: 3; (5)Polar Surface Area: 44.76Å2; (6)Index of Refraction: 1.698; (7)Molar Refractivity: 67.97 cm3; (8)Molar Volume: 176.1 cm3; (9)Polarizability: 26.94x10-24cm3; (10)Surface Tension: 68.2 dyne/cm; (11)Flash Point: 192.5 °C; (12)Enthalpy of Vaporization: 78.76 kJ/mol; (13)Boiling Point: 491.9 °C at 760 mmHg; (14)Vapour Pressure: 2.67E-10 mmHg at 25°C.

Uses of 4H-1-Benzopyran-4-one,5,7-dihydroxy-3-phenyl-: it can be used to produce 5,7-dihydroxy-3-phenyl-chroman-4-one. This reaction will need reagent ammonium formate, catalyst Pd/C and solvent methanol with reaction time of 4 hours. This reaction also need other reagents like formic acid, sodium formate and triethylamine. The yield is about 61%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1c3c(O/C=C/1c2ccccc2)cc(O)cc3O
(2)InChI: InChI=1/C15H10O4/c16-10-6-12(17)14-13(7-10)19-8-11(15(14)18)9-4-2-1-3-5-9/h1-8,16-17H
(3)InChIKey: PJJGZPJJTHBVMX-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C15H10O4/c16-10-6-12(17)14-13(7-10)19-8-11(15(14)18)9-4-2-1-3-5-9/h1-8,16-17H
(5)Std. InChIKey: PJJGZPJJTHBVMX-UHFFFAOYSA-N