CAS No.13057-72-2,7-Hydroxyisoflavone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13057-72-2
Name:	7-Hydroxyisoflavone
Article Data:	27

Formula:	C₁₅H₁₀O₃
Molecular Weight:	238.243
Synonyms:	Isoflavone,7-hydroxy- (6CI,7CI,8CI);7-Hydroxy-3-phenyl-4H-1-benzopyran-4-one;7-Hydroxy-3-phenyl-4H-chromen-4-one;7-Hydroxy-3-phenylchromen-4-one;7-Hydroxyisoflavone;NSC 607392;
Density:	1.34 g/cm³
Melting Point:	214.0 to 218.0 °C
Boiling Point:	450.1 °C at 760 mmHg
Flash Point:	176.3 °C
Hazard Symbols:	Xn
Risk Codes:	22-36/37/38
Safety:	26-37/39
PSA:	50.44000
LogP:	3.16560

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Specification

This chemical is called 7-Hydroxy-3-phenylchromen-4-one, and it can also be named as 4H-1-benzopyran-4-one, 7-hydroxy-3-phenyl-. With the molecular formula of C₁₅H₁₀O₃, its molecular weight is 238.24. The CAS registry number of this chemical is 13057-72-2, and its product category is Iso-Flavones.

Other characteristics of the 7-Hydroxy-3-phenylchromen-4-one can be summarised as followings: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 35.53 Å²; (7)Index of Refraction: 1.666; (8)Molar Refractivity: 66.08 cm³; (9)Molar Volume: 177.7 cm³; (10)Polarizability: 26.19×10^-24cm³; (11)Surface Tension: 58.2 dyne/cm; (12)Density: 1.34 g/cm³; (13)Flash Point: 176.3 °C; (14)Enthalpy of Vaporization: 73.62 kJ/mol; (15)Boiling Point: 450.1 °C at 760 mmHg; (16)Vapour Pressure: 1.02E-08 mmHg at 25°C.

Production method of this chemical: The 7-Hydroxy-3-phenylchromen-4-one could be obtained by the reactants of triethoxymethane and 2,4-dihydroxy-deoxybenzoin. This reaction needs the reagent of morpholine, and the solvent of dimethylformamide. The yield is 47 %. In addition, this reaction should be taken for 2 hours at the temperature of 150 °C.

Uses of this chemical: The 7-Hydroxy-3-phenylchromen-4-one could react with 2-iodo-propane, and obtain the 7-isopropoxy-3-phenyl-chromen-4-one. This reaction needs the reagent of potassium carbonate, and the solvent of acetone. The yield is 96 %. In additon, this reaction should be taken at the temperature of 56 °C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C\1c3c(O/C=C/1c2ccccc2)cc(O)cc3
2.InChI: InChI=1/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H
3.InChIKey: WMKOZARWBMFKAS-UHFFFAOYAX

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD	subcutaneous	> 5gm/kg (5000mg/kg)	German Offenlegungsschrift Patent Document. Vol. #3415394,
mouse	LD50	oral	2430mg/kg (2430mg/kg)	Khimiko-Farmatsevticheskii Zhurnal. Chemical Pharmaceutical Journal. For English translation, see PCJOAU. Vol. 24(9), Pg. 38, 1990.
rat	LD	oral	> 10gm/kg (10000mg/kg)	German Offenlegungsschrift Patent Document. Vol. #3415394,
rat	LD	subcutaneous	> 5gm/kg (5000mg/kg)	German Offenlegungsschrift Patent Document. Vol. #3415394,

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