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| CAS No.: | 486-28-2 |
|---|---|
| Name: | Fraxinol |
| Molecular Structure: | |
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| Formula: | C11H10O5 |
| Molecular Weight: | 222.19 |
| Synonyms: | 2H-1-Benzopyran-2-one, 6-hydroxy-5,7-dimethoxy-;2H-1-Benzopyran-2-one,6-hydroxy-5,7- dimethoxy-;Fraxinol;5,7-Dimethoxy-6-hydroxycoumarin;6-Hydroxy-5,7-dimethoxycoumarin;6-Hydroxy-5,7-dimethoxy-2H-1-benzopyran-2-one; |
| Density: | 1.358 g/cm3 |
| Melting Point: | 170-172oC |
| Boiling Point: | 449.7 °C at 760 mmHg |
| Flash Point: | 182.1 °C |
| PSA: | 68.90000 |
| LogP: | 1.51580 |
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Specification
The Fraxinol, with the CAS registry number 486-28-2, is also known as 5,7-Dimethoxy-6-hydroxycoumarin. This chemical's molecular formula is C11H10O5 and molecular weight is 222.19. What's more, its systematic name is 6-Hydroxy-5,7-dimethoxy-2H-chromen-2-one.
Physical properties of Fraxinol are: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/LogD (pH 7.4): 0.89; (5)ACD/BCF (pH 5.5): 2.84; (6)ACD/BCF (pH 7.4): 2.77; (7)ACD/KOC (pH 5.5): 73.53; (8)ACD/KOC (pH 7.4): 71.53; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 55 cm3; (15)Molar Volume: 163.5 cm3; (16)Polarizability: 21.8×10-24 cm3; (17)Surface Tension: 51.5 dyne/cm; (18)Density: 1.358 g/cm3; (19)Flash Point: 182.1 °C; (20)Enthalpy of Vaporization: 73.57 kJ/mol; (21)Boiling Point: 449.7 °C at 760 mmHg; (22)Vapour Pressure: 1.05E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=C(C(=C2C=CC(=O)OC2=C1)OC)O
(2)InChI: InChI=1S/C11H10O5/c1-14-8-5-7-6(3-4-9(12)16-7)11(15-2)10(8)13/h3-5,13H,1-2H3
(3)InChIKey: PBPNOAHYDPHKFH-UHFFFAOYSA-N