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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, |