4H-1-Benzopyran-4-one,6,7-dihydroxy-3-(4-hydroxyphenyl)- (17817-31-1)

6,7,4'-Trihydroxyisoflavone , with the CAS register number 17817-31-1, has the systematic name of 6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one . And it is also known to us as 4',6,7-trihydroxy isoflavone ,4H-1-benzopyran-4-one,6,7-dihydroxy-3-(4-hydroxyphenyl)- ,6,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-on ,6,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one , etc.

The characteristics of this kind of chemical are as followings: (1)ACD/BCF (pH 5.5):  25.23 ; (2)ACD/BCF (pH 7.4):  6.01  ; (3)ACD/KOC (pH 5.5):  346.78  ; (4)ACD/KOC (pH 7.4):  82.63  ; (5)#H bond acceptors:  5  ; (6)#H bond donors:  3  ; (7)#Freely Rotating Bonds:  4  ; (8)Polar Surface Area:  53.99  ; (9)Index of Refraction:  1.732  ; (10)Molar Refractivity:  69.85 cm³  ; (11)Molar Volume:  174.5 cm³  ; (12)Polarizability:  27.69×10-24cm³  ; (13)Surface Tension:  79.5 dyne/cm  ; (14)Density:  1.548 g/cm³  ; (15)Flash Point:  229.7 °C ; (16)Enthalpy of Vaporization:  90.91 kJ/mol  ; (17)Boiling Point:  587.1 °C at 760 mmHg  ; (18)Vapour Pressure:  2.21E-14 mmHg at 25°C .

This kind of chemical belongs to the category of Iso-Flavones. While using this chemical, do not breathe dust and avoid contacting with skin and eyes. As for other safety information, you could confer to the WGK Germany  3.

This kind of chemical could be obtained through very simple ways in the lab. First prepare the reactant of [1,3,5]triazine ,1-(2,4,5-trihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone and the reagent of bortrifluorid-ether, acetanhydride and the solvent of acetic acid diethyl ether, and then let them react under the heating condition. Finally, you could get 6,7-dihydroxy-3-(4-hydroxy-phenyl)-chromen-4-one (6,7,4'-Trihydroxyisoflavone). Through this way, the productivity is about 58%. There are also other reaction ways to produce this chemical. 7-hydroxy-3-(4-hydroxy-phenyl)-6-methoxy-chromen-4-one could react in the reagent of brevibacterium epidermides and the solvent of dimethylsulfoxide methanol for about 48hours, and then you could get it with the productivity of 30%.

In addition, you could obtain the molecular structure by converting the following data information:
SMILES: O=C\1c3c(O/C=C/1c2ccc(O)cc2)cc(O)c(O)c3
InChI: InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H
InChIKey: GYLUFQJZYAJQDI-UHFFFAOYAB

As to the market condition, 6,7,4'-Trihydroxyisoflavone is provided by many suppliers, such as Changsha Chromar Pharmaceutical Techno. Co., Ltd. and others.