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7-Hydroxy-3-phenylchromen-4-one

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Name

7-Hydroxy-3-phenylchromen-4-one

EINECS N/A
CAS No. 13057-72-2 Density 1.34 g/cm3
PSA 50.44000 LogP 3.16560
Solubility N/A Melting Point 214.0 to 218.0 °C
Formula C15H10O3 Boiling Point 450.1 °C at 760 mmHg
Molecular Weight 238.243 Flash Point 176.3 °C
Transport Information N/A Appearance N/A
Safety 26-37/39 Risk Codes 22-36/37/38
Molecular Structure Molecular Structure of 13057-72-2 (7-Hydroxyisoflavone) Hazard Symbols Xn
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;

Article Data 27

7-Hydroxy-3-phenylchromen-4-one 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) Effect 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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