Structural formula
| Business number | 024Y |
|---|---|
| Molecular formula | C10H8O4 |
| Molecular weight | 192.17 |
| label |
7-hydroxy-6-methoxycoumarin, 7-hydroxy-6-methoxy-1,2-benzopyrone, Scopololactone, 6-Methoxyumbelliferone, 7-Hydroxy-6-Methoxycoumarin, Chrysatropic acid |
Numbering system
CAS number:92-61-5
MDL number:MFCD00006872
EINECS number:202-171-9
RTECS number:GN6930000
BRN number:156296
PubChem number:24899524
Physical property data
1. Character: needle-like or prismatic crystal
2. Density (g/mL, 25/4?): 1.034
3. Relative vapor density (g/ mL, air = 1): Undetermined
4. Melting point (ºC): 204
5. Boiling point (ºC, normal pressure): 413.5
6 . Boiling point (ºC, 94.7kpa): Undetermined
7. Boiling point (ºC, 94.7kpa): Not determined
7. Refractive index (n20D): 1.377
8. Flash point (ºC): 172.4
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature ( ºC): Undetermined
11. Vapor pressure (kPa, 25ºC): Undetermined
12. Saturated vapor pressure (kPa, 60ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Logarithmic value of oil-water (octanol/water) partition coefficient: Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18 . Lower explosion limit (%, V/V): Undetermined
19. Solubility: Slightly soluble in water or cold ethanol, soluble in hot ethanol or hot glacial acetic acid, easily soluble in chloroform, almost insoluble in benzene.
Toxicological data
irritating
Ecological data
None
Molecular structure data
1. Molar refractive index: 48.32
2. Molar volume (cm3/mol): 139.5
3. Isotonic specific volume (90.2K ): 379.4
4. Surface tension (dyne/cm): 54.7
5. Polarizability (10-24cm3)?19.15
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 1.5
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 4
4. Yes??Number of chemical bonds converted: 1
5. Number of tautomers: 5
6. Topological molecule polar surface area 55.8
7. Heavy atoms Number: 14
8. Surface charge: 0
9. Complexity: 261
10. Number of isotope atoms: 0
11. Determine the number of stereocenters of atoms: 0
12. Determine the number of stereocenters of atoms: 0
13. Determine the number of stereocenters of chemical bonds: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
1. Exists in flue-cured tobacco leaves, burley tobacco leaves and smoke.
Storage method
This product should be kept sealed.
Synthesis method
1. Tobacco: FC, 6, 9, 53, 59; BU, 6, 9.
Purpose
Plant growth hormone. It has the functions of dispelling wind, anti-inflammatory, analgesic and eliminating phlegm.
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