4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(4-methoxyphenyl)- (480-44-4)

The CAS register number of Acacetin is 480-44-4. It also can be called as 5,7-Dihydroxy-4'-methoxyflavone and the IUPAC name about this chemical is 5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one. The molecular formula about this chemical is C₁₆H₁₂O₅ and the molecular weight is 284.26. It belongs to the Tri-substituted Flavones. This chemical is an O-methylated flavone found in Robinia pseudoacacia (black locust).

Physical properties about Acacetin are: (1)ACD/LogP: 3.15; (2)ACD/LogD (pH 5.5): 3.09; (3)ACD/LogD (pH 7.4): 1.94; (4)ACD/BCF (pH 5.5): 126.61; (5)ACD/BCF (pH 7.4): 9.05; (6)ACD/KOC (pH 5.5): 1070.83; (7)ACD/KOC (pH 7.4): 76.58; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 53.99Ų; (12)Index of Refraction: 1.668; (13)Molar Refractivity: 74.64 cm³; (14)Molar Volume: 200.1 cm³; (15)Polarizability: 29.59x10^-24cm³; (16)Surface Tension: 63.4 dyne/cm; (17)Enthalpy of Vaporization: 82.1 kJ/mol; (18)Boiling Point: 518.6 °C at 760 mmHg; (19)Vapour Pressure: 2.25E-11 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-(2-hydroxy-4,6-bis-methoxymethoxy-phenyl)-3-(4-methoxy-phenyl)-propane-1,3-dione. This reaction will need reagent Amberlyst 15 resin and solvent propan-2-ol. The reaction time is 4 hour(s) at heating. The yield is about 96%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1c3c(O/C(=C/1)c2ccc(OC)cc2)cc(O)cc3O
(2)InChI: InChI=1/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
(3)InChIKey: DANYIYRPLHHOCZ-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
(5)Std. InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N

The toxicity data is as follows: