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| CAS No.: | 776-86-3 |
|---|---|
| Name: | 6-HYDROXY-7-METHOXYCOUMARIN |
| Molecular Structure: | |
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| Formula: | C10H8O4 |
| Molecular Weight: | 192.171 |
| Synonyms: | Coumarin,6-hydroxy-7-methoxy- (7CI,8CI);Herniarin, 6-hydroxy- (6CI);6-Hydroxy-7-methoxycoumarin;7-Methoxyesculetin;Esculetin, 7-methyl ether;Isoscopoletin; |
| EINECS: | 212-282-4 |
| Density: | 1.377 g/cm3 |
| Melting Point: | 206-208°C |
| Boiling Point: | 413.5 °C at 760 mmHg |
| Flash Point: | 172.4 °C |
| Solubility: | DMSO: soluble |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 22-36/37/38 |
| Safety: | 22-24/25-36-26 |
| PSA: | 59.67000 |
| LogP: | 1.50720 |
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Specification
This chemical is called Isoscopoletin, and its IUPAC name is 6-hydroxy-7-methoxychromen-2-one. With the molecular formula of C10H8O4, its molecular weight is 192.17. The CAS registry number of this chemical is 776-86-3, and its product category is Coumarins. In addition, this chemcial should be stored at the temperature of 2-8 °C.
Other characteristics of the Isoscopoletin can be summarised as followings: (1)ACD/LogP: 0.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): 0.82; (5)ACD/BCF (pH 5.5): 2.52; (6)ACD/BCF (pH 7.4): 2.45; (7)ACD/KOC (pH 5.5): 67.38; (8)ACD/KOC (pH 7.4): 65.52; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.609; (14)Molar Refractivity: 48.32 cm3; (15)Molar Volume: 139.5 cm3; (16)Polarizability: 19.15×10-24cm3; (17)Surface Tension: 54.7 dyne/cm; (18)Density: 1.377 g/cm3; (19)Flash Point: 172.4 °C; (20)Enthalpy of Vaporization: 69.21 kJ/mol; (21)Boiling Point: 413.5 °C at 760 mmHg; (22)Vapour Pressure: 2E-07 mmHg at 25°C.
Production method of this chemical: The Isoscopoletin could be obtained by the reactant of 6-isopropoxy-7-methoxy-chromen-2-one. This reaction needs the reagent of H2SO4, and the solvent of acetic acid. The yield is 96.5 %. In addition, this reaction should be taken for 2.5 hours. The other condition is heating.
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Uses of this chemical: The Isoscopoletin could react with 3-bromo-propyne, and obtain the 7-methoxy-6-prop-2-ynyloxy-chromen-2-one. This reaction needs the reagent of K2CO3, and the solvent of acetone. The yield is 96.8 %. In additon, this reaction should be taken for 7 hours. The other condition is heating.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. Wear suitable protective clothing. It's harmful if swallowed. Do not breathe dust. Avoid contacting with skin and eyes. In case of contacting 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/2Oc1cc(OC)c(O)cc1\C=C\2
2.InChI: InChI=1/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3
3.InChIKey: SYTYLPHCLSSCOJ-UHFFFAOYAR