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CAS No.: | 6889-78-7 |
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Name: | 4'-METHOXYFLAVONOL |
Article Data: | 51 |
Molecular Structure: | |
Formula: | C16H12O4 |
Molecular Weight: | 268.269 |
Synonyms: | NSC 102030;4'-Methoxyflavonol;M 3HF;4'-Methoxy-3-flavonol;3-Hydroxy-4'-methoxyflavone;Flavone,3-hydroxy-4'-methoxy- (7CI,8CI); |
Density: | 1.353 g/cm3 |
Melting Point: | 233-234 °C |
Boiling Point: | 426.7 °C at 760 mmHg |
Flash Point: | 160.7 °C |
Hazard Symbols: | Xi |
PSA: | 59.67000 |
LogP: | 3.17420 |
This chemical is called 4H-1-Benzopyran-4-one,3-hydroxy-2-(4-methoxyphenyl)-, and its systematic name is 3-Hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one. With the molecular formula of C16H12O4, its molecular weight is 268.26. The CAS registry number of the chemical is 6889-78-7. Additionally, its product category is Di-substituted Flavones.
Other characteristics of 4H-1-Benzopyran-4-one,3-hydroxy-2-(4-methoxyphenyl)- can be summarised as followings: (1)ACD/LogP: 3.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.67; (4)ACD/LogD (pH 7.4): 3.66; (5)ACD/BCF (pH 5.5): 363.18; (6)ACD/BCF (pH 7.4): 352.99; (7)ACD/KOC (pH 5.5): 2366.45; (8)ACD/KOC (pH 7.4): 2300.02; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 72.47 cm3; (15)Molar Volume: 198.2 cm3; (16)Polarizability: 28.73×10-24cm3; (17)Surface Tension: 58.2 dyne/cm; (18)Density: 1.353 g/cm3; (19)Flash Point: 160.7 °C; (20)Enthalpy of Vaporization: 71.84 kJ/mol; (21)Boiling Point: 426.7 °C at 760 mmHg; (22)Vapour Pressure: 4.86E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C1c3c(O/C(=C1/O)c2ccc(OC)cc2)cccc3
2.InChI: InChI=1/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,18H,1H3
3.InChIKey: IIBBFGMVMNZMGA-UHFFFAOYAJ
4.Std. InChI: InChI=1S/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,18H,1H3
5.Std. InChIKey: IIBBFGMVMNZMGA-UHFFFAOYSA-N