Scopoletin Scopoletin

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

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): Not determined

7.       Refractive index _(n²⁰_D): 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.