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40957-83-3

Basic Information
CAS No.: 40957-83-3
Name: 4H-1-Benzopyran-4-one,7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-
Article Data: 8
Cas Database
Molecular Structure:
Molecular Structure of 40957-83-3 (4H-1-Benzopyran-4-one,7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-)
Formula: C16H12O5
Molecular Weight: 284.268
Synonyms: 7,4'-Dihydroxy-6-methoxyisoflavone;Glycetein;Glycitein;
EINECS: N/A
Density: 1.42 g/cm3
Melting Point: >300°C
Boiling Point: 547.4 °C at 760 mmHg
Flash Point: 210 °C
Solubility: Very insoluble (less than 100 μg/ml) in methanol, ethanol, or water; soluble in DMSO
Appearance: Pale orange solid
Hazard Symbols: IrritantXi
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 79.90000
LogP: 2.87980
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Specification

The 4H-1-Benzopyran-4-one,7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy- is an organic compound with the formula C16H12O5. The IUPAC name of this chemical is 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one. With the CAS registry number 40957-83-3, it is also named as 7,4'-Dihydroxy-6-methoxyisoflavone. The product's categories are Iso-Flavones; The group of Daidzin; Intermediates & Fine Chemicals; Pharmaceuticals. Besides, it should be stored at temperature of -20 °C.

Physical properties about 4H-1-Benzopyran-4-one,7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy- are: (1)ACD/LogP: 2.57; (2)ACD/LogD (pH 5.5): 2.56; (3)ACD/LogD (pH 7.4): 2.06; (4)ACD/BCF (pH 5.5): 51.45; (5)ACD/BCF (pH 7.4): 16.26; (6)ACD/KOC (pH 5.5): 579.64; (7)ACD/KOC (pH 7.4): 183.18; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 53.99 Å2; (12)Index of Refraction: 1.668; (13)Molar Refractivity: 74.64 cm3; (14)Molar Volume: 200.1 cm3; (15)Polarizability: 29.59×10-24cm3; (16)Surface Tension: 63.4 dyne/cm; (17)Density: 1.42 g/cm3; (18)Flash Point: 210 °C; (19)Enthalpy of Vaporization: 85.76 kJ/mol; (20)Boiling Point: 547.4 °C at 760 mmHg; (21)Vapour Pressure: 1.36E-12 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-( 2,4-Dihydroxy-5-methoxyphenyl)-2-(4-hydroxyphenyl)-3,3-dimethoxypropan-1-on. This reaction will need reagent conc. aq. HCl and solvent methanol. The reaction time is 15 min by heating. The yield is about 70%.



Uses of 4H-1-Benzopyran-4-one,7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-: it can be used to produce 6,7-dihydroxy-3-(4-hydroxy-phenyl)-chromen-4-one. It will need reagent brevibacterium epidermides and solvent dimethylsulfoxide, methanol with reaction time of 48 hours. The yield is about 30%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1c3c(O/C=C/1c2ccc(O)cc2)cc(O)c(OC)c3
(2)InChI: InChI=1/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
(3)InChIKey: DXYUAIFZCFRPTH-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
(5)Std. InChIKey: DXYUAIFZCFRPTH-UHFFFAOYSA-N