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Cas Database |
| Name |
Scopoletin |
EINECS | 202-171-9 |
| CAS No. | 92-61-5 | Density | 1.377 g/cm3 |
| PSA | 59.67000 | LogP | 1.50720 |
| Solubility | Slightly soluble in water | Melting Point |
203-205 °C(lit.) |
| Formula | C10H8O4 | Boiling Point | 413.5 °C at 760 mmHg |
| Molecular Weight | 192.171 | Flash Point | 172.4 °C |
| Transport Information | N/A | Appearance | crystalline solid |
| Safety | 26-36-37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Coumarin,7-hydroxy-6-methoxy- (8CI);6-Methoxy-7-hydroxycoumarin;6-Methylesculetin;6-O-Methylesculetin;7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one;7-Hydroxy-6-methoxycoumarin;Buxuletin;Chrysatropic acid;Escopoletin;Esculetin 6-methyl ether;Gelseminic acid;Murrayetin;NSC 405647;b-Methylesculetin; |
Article Data | 65 |
Scopoletin Chemical Properties
Molecular Structure of 2H-1-Benzopyran-2-one,7-hydroxy-6-methoxy- (CAS NO.92-61-5):
.png)
IUPAC Name: 6-hydroxy-7-methoxychromen-2-one
Empirical Formula: C10H8O4
Molecular Weight: 192.1681
H bond acceptors: 4
H bond donors: 1
Freely Rotating Bonds: 2
Polar Surface Area: 44.76 Å2
Index of Refraction: 1.609
Molar Refractivity: 48.32 cm3
Molar Volume: 139.5 cm3
Surface Tension: 54.7 dyne/cm
Density: 1.377 g/cm3
Flash Point: 172.4 °C
Melting Point: 203-205 °C(lit.)
Water Solubility Slightly soluble
InChI
InChI=1/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
Smiles
c12c(cc(O)c(c1)OC)oc(=O)cc2
Enthalpy of Vaporization: 69.21 kJ/mol
Boiling Point: 413.5 °C at 760 mmHg
Vapour Pressure: 2E-07 mmHg at 25°C
Product Categories of 2H-1-Benzopyran-2-one,7-hydroxy-6-methoxy- (CAS NO.92-61-5):Coumarins; Aromatics; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals
Scopoletin Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 350mg/kg (350mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 18, Pg. 1330, 1968. | |
| rat | LD50 | oral | 3800mg/kg (3800mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 210, Pg. 27, 1974. |
Scopoletin Safety Profile
Hazard Codes of 2H-1-Benzopyran-2-one,7-hydroxy-6-methoxy- (CAS NO.92-61-5): 
Xi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36: Wear suitable protective clothing.
S37/39: Wear suitable gloves and eye/face protection.
WGK Germany: 2
RTECS: GN6930000
Scopoletin Specification
2H-1-Benzopyran-2-one,7-hydroxy-6-methoxy- , with CAS number of 92-61-5, can be called 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-;6-Methoxy-7-hydroxycoumarin ; 6-Methylesculetin ; 6-O-Methylesculetin ; 7-hydroxy-6-methoxy-2h-1-benzopyran-2-on ; 7-hydroxy-6-methoxy-coumari ; beta-Methylesculetin ; Buxuletin .It is a crystalline Solid,can be used for cosmetics, topical formulations, and foods.
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