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| CAS No.: | 574-84-5 |
|---|---|
| Name: | 7,8-DIHYDROXY-6-METHOXYCOUMARIN |
| Article Data: | 18 |
| Molecular Structure: | |
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|
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| Formula: | C10H8O5 |
| Molecular Weight: | 208.171 |
| Synonyms: | Coumarin,7,8-dihydroxy-6-methoxy- (7CI,8CI);Fraxetin (6CI);6-Methoxy-7,8-dihydroxycoumarin;7,8-Dihydroxy-6-methoxycoumarin;Fratexin;Fraxetol;Coumarin, 7,8-dihydroxy-6-methoxy-; |
| EINECS: | 209-376-2 |
| Density: | 1.508 g/cm3 |
| Melting Point: | 230-231 °C |
| Boiling Point: | 472 °C at 760 mmHg |
| Flash Point: | 196 °C |
| Appearance: | Light yellow crystalline flakes |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 79.90000 |
| LogP: | 1.21280 |
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Specification
The IUPAC name of Fraxetin is 7,8-dihydroxy-6-methoxychromen-2-one. With the CAS registry number 574-84-5, it is also named as Coumarin, 7,8-dihydroxy-6-methoxy-. The product's category is Coumarins. Besides, it is light yellow crystalline flakes, which should be stored in closed, dark, ventilated and dry place at room temperature. In addition, its molecular formula is C10H8O5 and molecular weight is 208.17.
The other characteristics of this product can be summarized as: (1)EINECS: 209-376-2; (2)ACD/LogP: 0.59; (3)# of Rule of 5 Violations: 0 ; (4)#H bond acceptors: 5; (5)#H bond donors: 2; (6)#Freely Rotating Bonds: 3; (7)Polar Surface Area: 53.99 Å2; (8)Index of Refraction: 1.648; (9)Molar Refractivity: 50.2 cm3; (10)Molar Volume: 137.9 cm3; (11)Polarizability: 19.9×10-24cm3; (12)Surface Tension: 66.9 dyne/cm; (13)Density: 1.508 g/cm3; (14)Flash Point: 196 °C; (15)Melting point: 230-231 °C; (16)Enthalpy of Vaporization: 76.29 kJ/mol; (17)Boiling Point: 472 °C at 760 mmHg; (18)Vapour Pressure: 1.56E-09 mmHg at 25 °C.
Uses of Fraxetin: it can react with Bromo-chloro-methane to get 7,8-Methylendioxy-6-methoxycumarin.
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This reaction needs Cs2CO3 and Dimethylformamide at temperature of 110 °C for 2 hours. The yield is 97 %.
When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed. And it is also irritating to eyes, respiratory system and skin. You should wear suitable protective clothing. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C/2Oc1c(O)c(O)c(OC)cc1\C=C\2
(2)InChI: InChI=1/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3
(3)InChIKey: HAVWRBANWNTOJX-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3
(5)Std. InChIKey: HAVWRBANWNTOJX-UHFFFAOYSA-N