xanthone

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:90-47-1

MDL number:MFCD00005060

EINECS number:201-997-7

RTECS number:ZD5711000

BRN number:140443

PubChem number:24890164

Physical property data

1. Properties: White to light yellow needle-like crystals.

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 174

5. Boiling point (ºC, normal pressure): 349-350℃ (97.3kPa), 143-146℃ (0.4kPa)

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Undetermined

8. Flash point (ºC): Not determined

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. Log value of oil-water (octanol/water) partition coefficient: Undetermined Determined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Easily soluble in chloroform, soluble in ethanol, ether, chloroform, benzene, slightly soluble in petroleum ether, insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index 55.53

2. Molar volume (cm³/mol): 153.6

3. Isotonic specific volume (90.2K) : 409.9

4. Surface tension (dyne/cm): 50.7

5. Polarizability (10-24cm3): 22.01

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Hydrogen bond supply�Number: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers :None

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 237

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Uncertain atoms Number of stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored in a cool place.

Synthesis method

Heat phenyl salicylate to 275-285°C, start the reaction and distill off the generated phenol, continue to raise the temperature to 350-355°C, and the resulting product is refined into xanthone.

Purpose

Used in organic synthesis to prepare medicines, dyes and pupicides.