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CAS No.: | 125537-92-0 |
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Name: | 3',5,5',7-Tetrahydroxy-4',6-dimethoxyflavone |
Molecular Structure: | |
Formula: | C17H14O8 |
Molecular Weight: | 346.07 |
Synonyms: | 2-(3,5-Dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one; |
Density: | 1.566 g/cm3 |
Boiling Point: | 686.3 °C at 760 mmHg |
Flash Point: | 256.2 °C |
PSA: | 129.59000 |
LogP: | 2.29960 |
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The CAS registry number of 3',5,5',7-Tetrahydroxy-4',6-dimethoxyflavone is 125537-92-0. This chemical's molecular formula is C17H14O8 and molecular weight is 346.07. What's more, its systematic name is called 2-(3,5-Dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one.
Physical properties about 3',5,5',7-Tetrahydroxy-4',6-dimethoxyflavone are: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.5; (4)ACD/LogD (pH 7.4): 1.3; (5)ACD/BCF (pH 5.5): 44.91; (6)ACD/BCF (pH 7.4): 2.88; (7)ACD/KOC (pH 5.5): 507.93; (8)ACD/KOC (pH 7.4): 32.61; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 81.68 Å2; (13)Index of Refraction: 1.696; (14)Molar Refractivity: 85.09 cm3; (15)Molar Volume: 220.9 cm3; (16)Surface Tension: 76.6 dyne/cm; (17)Density: 1.566 g/cm3; (18)Flash Point: 256.2 °C; (19)Enthalpy of Vaporization: 104.25 kJ/mol; (20)Boiling Point: 686.3 °C at 760 mmHg; (21)Vapour Pressure: 1.81E-19 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C\1c3c(O)c(OC)c(O)cc3O/C(=C/1)c2cc(O)c(OC)c(O)c2
(2) InChI: InChI=1S/C17H14O8/c1-23-16-9(19)3-7(4-10(16)20)12-5-8(18)14-13(25-12)6-11(21)17(24-2)15(14)22/h3-6,19-22H,1-2H3
(3) InChIKey: KPONYCCDEVQZMR-UHFFFAOYSA-N